Isocycloseram_CONF16_water

Title:	Isocycloseram_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348310
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF16_water
Cl	-5.714413	-1.813816	2.201627
Cl	-6.392680	-0.329846	-2.881287
F	-2.473327	4.196379	0.983916
F	-4.427932	3.765894	0.193194
F	-3.830899	2.944434	2.089870
F	-6.865289	-1.848039	-0.461229
O	-2.420445	2.500113	-1.132214
O	8.411757	-2.573340	-0.202890
O	5.750088	-3.366949	1.844132
O	5.850693	1.100708	-0.266471
N	-1.088260	2.249298	-1.340247
N	5.246906	-0.976290	0.355664
N	7.676187	-3.415925	0.618404
C	-2.838002	2.014684	0.144560
C	-1.554408	1.487171	0.800449
C	-0.579460	1.695914	-0.311973
C	-3.924253	0.970352	-0.028896
C	-3.399973	3.244348	0.863788
C	0.829965	1.314950	-0.262766
C	6.588784	-1.406241	0.626248
C	-4.584487	0.837067	-1.243173
C	-4.271248	0.155003	1.042127
C	7.508495	-1.529799	-0.580182
C	1.666596	1.509239	-1.364345
C	3.521770	0.605703	-0.155337
C	3.011093	1.172935	-1.332485
C	1.353735	0.747115	0.892912
C	6.589144	-2.842454	1.125725
C	2.690900	0.388480	0.936709
C	4.973329	0.276572	-0.033423
C	-5.267808	-0.792169	0.894135
C	-5.572685	-0.122861	-1.384866
C	8.122780	-4.782834	0.686244
C	-5.917787	-0.932689	-0.319105
C	3.857888	1.399080	-2.550287
C	7.901230	-5.545158	-0.606070
H	-1.626975	0.434021	1.071950
H	-1.252738	2.026463	1.700474
H	7.045237	-0.774695	1.397567
H	-4.334822	1.459323	-2.090512
H	-3.763362	0.232316	1.994160
H	6.942869	-1.817493	-1.472338
H	8.105164	-0.645750	-0.787275
H	1.261503	1.930311	-2.275627
H	0.733340	0.578721	1.763033
H	4.488381	-1.620269	0.531735
H	3.087807	-0.045710	1.845247
H	9.176403	-4.790321	0.969824
H	7.572760	-5.241637	1.506312
H	4.483246	0.535613	-2.778812
H	3.230799	1.592180	-3.418868
H	4.519623	2.256417	-2.426391
H	6.844111	-5.576234	-0.868824
H	8.249427	-6.570270	-0.483309
H	8.452902	-5.105078	-1.435837

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.718358
Cl2	C32	1.718869
F3	C18	1.333966
F4	C18	1.333569
F5	C18	1.333763
F6	C34	1.325075
O7	C14	1.428337
O7	N11	1.371460
O8	C23	1.430807
O8	N13	1.387637
O9	C28	1.222791
O10	C30	1.226083
N11	C16	1.273758
N12	C20	1.434821
N12	C30	1.340111
N12	H46	1.010480
N13	C33	1.439614
N13	C28	1.329626
C14	C18	1.531396
C14	C15	1.534951
C14	C17	1.516792
C15	H38	1.091735
C15	C16	1.493847
C15	H37	1.090002
C16	C19	1.460833
C17	C21	1.388576
C17	C22	1.390068
C19	C24	1.396845
C19	C27	1.390095
C20	C23	1.522041
C20	H39	1.096418
C20	C28	1.520587
C21	C32	1.384945
C21	H40	1.080518
C22	H41	1.081801
C22	C31	1.382812
C23	H43	1.086482
C23	H42	1.094826
C24	H44	1.082514
C24	C26	1.386286
C25	C29	1.389279
C25	C30	1.493390
C25	C26	1.402933
C26	C35	1.500415
C27	C29	1.385116
C27	H45	1.081830
C29	H47	1.082357
C31	C34	1.383535
C32	C34	1.382304
C33	H48	1.091144
C33	H49	1.088822
C33	C36	1.516673
C35	H50	1.090354
C35	H51	1.088559
C35	H52	1.090078
C36	H54	1.089571
C36	H53	1.089727
C36	H55	1.089278

Solvation input


CPCM Dielectric	-0.05730167Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2672.99716636	Eh
Nuclear Repulsion	4084.30190921	Eh
Electronic Energy	-6757.29907557	Eh
One Electron Energy	-11798.35663237	Eh
Two Electron Energy	5041.05755679	Eh
Potential Energy	-5337.87712564	Eh
Kinetic Energy	2664.87995927	Eh
Virial Ratio	2.00304599
Dispersion correction	-0.028933193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	101.43982	-99.60303	1.83679
y	-25.51725	23.51586	-2.00139
z	-6.54932	7.14243	0.59311
μ [Debye]			7.06746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99716636	Eh
Final Single Point Energy	-2673.02609956
CPCM Dielectric	-0.05730167	Eh
Nuclear Repulsion	4084.30190921	Eh
Dispersion correction	-0.028933193	Eh

Report data

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