Isocycloseram_CONF12_gas

Title:	Isocycloseram_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348377
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_CONF12_gas
Cl	-7.322623	-1.629456	-1.074351
Cl	-6.125081	0.914137	3.466949
F	-3.444973	3.421616	-0.186344
F	-2.020323	3.035937	-1.753498
F	-4.109383	2.636665	-2.081365
F	-7.674066	-0.754210	1.667158
O	-2.600478	0.370397	-1.791964
O	8.978258	-1.070293	0.545125
O	7.210606	-1.112085	-2.413323
O	4.879944	-1.667194	1.918620
N	-1.330199	-0.110221	-1.695972
N	5.470011	-1.103443	-0.174057
N	8.822832	-0.828183	-0.812787
C	-2.938012	1.157988	-0.649248
C	-1.709611	1.058774	0.267089
C	-0.799089	0.241937	-0.597526
C	-4.219800	0.643728	-0.029565
C	-3.135123	2.583054	-1.181145
C	0.562680	-0.145703	-0.241995
C	6.806844	-1.599364	-0.047645
C	-4.547747	0.988195	1.275842
C	-5.079310	-0.160264	-0.765438
C	7.654148	-1.003045	1.068301
C	1.093652	0.221691	0.990418
C	3.172064	-0.835874	0.472618
C	2.385111	-0.117778	1.378621
C	1.352518	-0.881271	-1.122214
C	7.611784	-1.175240	-1.272114
C	2.641593	-1.211185	-0.761665
C	4.566847	-1.244242	0.823317
C	-6.247953	-0.629158	-0.188825
C	-5.714277	0.514675	1.850050
C	10.018926	-0.526546	-1.543961
C	-6.564518	-0.295452	1.116833
C	2.879615	0.310204	2.729790
C	11.009870	-1.679310	-1.591718
H	-1.933969	0.537265	1.199619
H	-1.270983	2.022466	0.532330
H	6.816638	-2.695792	0.015642
H	-3.901444	1.619186	1.870659
H	-4.846045	-0.442356	-1.781533
H	7.362091	0.036810	1.256565
H	7.637475	-1.564120	1.997922
H	0.491012	0.794540	1.685518
H	0.956848	-1.187730	-2.080411
H	5.193139	-0.755938	-1.079442
H	3.237086	-1.799142	-1.449215
H	9.689702	-0.259053	-2.547718
H	10.477657	0.361801	-1.104463
H	3.838063	0.825077	2.670430
H	2.167937	0.988748	3.198390
H	3.021310	-0.544188	3.388797
H	11.885173	-1.387675	-2.171536
H	10.568361	-2.554787	-2.066613
H	11.348102	-1.960760	-0.595861

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	1.714546
Cl2	C32	1.715428
F3	C18	1.337469
F4	C18	1.332468
F5	C18	1.327574
F6	C34	1.320762
O7	N11	1.361549
O7	C14	1.428296
O8	C23	1.425308
O8	N13	1.388056
O9	C28	1.211318
O10	C30	1.215157
N11	C16	1.269912
N12	H46	1.008534
N12	C20	1.431447
N12	C30	1.352880
N13	C33	1.433960
N13	C28	1.340920
C14	C15	1.535736
C14	C18	1.533812
C14	C17	1.513754
C15	H37	1.091751
C15	H38	1.091535
C15	C16	1.497943
C16	C19	1.459823
C17	C21	1.389350
C17	C22	1.388045
C19	C24	1.391313
C19	C27	1.392727
C20	H39	1.098297
C20	C28	1.525495
C20	C23	1.522779
C21	C32	1.383737
C21	H40	1.081510
C22	C31	1.384944
C22	H41	1.080017
C23	H42	1.096375
C23	H43	1.085946
C24	H44	1.083741
C24	C26	1.390614
C25	C26	1.398499
C25	C29	1.394888
C25	C30	1.495050
C26	C35	1.501120
C27	H45	1.081024
C27	C29	1.378606
C29	H47	1.083065
C31	C34	1.384311
C32	C34	1.384494
C33	H48	1.089711
C33	H49	1.092132
C33	C36	1.520893
C35	H51	1.089263
C35	H50	1.089606
C35	H52	1.088280
C36	H54	1.089456
C36	H53	1.089677
C36	H55	1.088736

Total SCF energy

	Value	Units
Total Energy	-2672.97196199	Eh
Nuclear Repulsion	4067.39772555	Eh
Electronic Energy	-6740.36968754	Eh
One Electron Energy	-11764.93339740	Eh
Two Electron Energy	5024.56370986	Eh
Potential Energy	-5337.95502495	Eh
Kinetic Energy	2664.98306297	Eh
Virial Ratio	2.00299773
Dispersion correction	-0.028690533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	111.87646	-110.13212	1.74434
y	-14.20522	14.69777	0.49256
z	1.65712	-0.92190	0.73522
μ [Debye]			4.97173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97196199	Eh
Final Single Point Energy	-2673.00065252
Nuclear Repulsion	4067.39772555	Eh
Dispersion correction	-0.028690533	Eh

Report data

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