Isocycloseram_CONF27_gas

Title:	Isocycloseram_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348370
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_CONF27_gas
Cl	-5.992292	1.049461	3.529682
Cl	-6.862113	-1.831731	-0.883356
F	-4.374849	2.956719	-2.038524
F	-3.719401	3.824226	-0.176653
F	-2.335620	3.611104	-1.810660
F	-7.286895	-0.923148	1.839575
O	-2.583543	0.905998	-1.842238
O	8.858995	-1.550064	0.312170
O	6.365553	-3.738104	-0.622921
O	5.258792	0.564826	1.555337
N	-1.275138	0.531226	-1.774640
N	5.296591	-1.267378	0.255175
N	8.355638	-2.627670	-0.404100
C	-2.969324	1.634253	-0.676120
C	-1.705530	1.670637	0.196248
C	-0.752515	0.925382	-0.686659
C	-4.150820	0.957133	-0.010535
C	-3.358709	3.026258	-1.187325
C	0.644802	0.657303	-0.357407
C	6.583053	-1.698726	0.712945
C	-4.887610	-0.000920	-0.692676
C	-4.499764	1.292506	1.292395
C	7.727383	-0.711070	0.532541
C	1.529948	0.190835	-1.325503
C	3.308778	0.110095	0.277269
C	2.860070	-0.084980	-1.038630
C	1.117380	0.882942	0.931316
C	7.052935	-2.846471	-0.175171
C	2.437665	0.616926	1.235738
C	4.703889	-0.157486	0.751334
C	-5.560593	0.659415	1.915716
C	-5.948961	-0.632746	-0.065060
C	9.325421	-3.502959	-0.997417
C	-6.284134	-0.307542	1.237962
C	3.747648	-0.528739	-2.171262
C	10.186222	-4.235372	0.020990
H	-1.852363	1.158714	1.148620
H	-1.341725	2.675326	0.421220
H	6.542273	-2.050902	1.752952
H	-4.636071	-0.278066	-1.705704
H	-3.949718	2.039206	1.848671
H	7.546210	-0.066934	-0.335648
H	7.936505	-0.099598	1.405313
H	1.170988	0.055619	-2.337911
H	0.463266	1.262861	1.705205
H	4.750355	-1.957135	-0.238249
H	2.807123	0.801643	2.235127
H	8.752721	-4.209109	-1.598367
H	9.944265	-2.919951	-1.682784
H	3.837799	-1.615597	-2.229008
H	3.329683	-0.200840	-3.121515
H	4.754410	-0.123223	-2.095935
H	10.889848	-4.888927	-0.494124
H	9.573789	-4.852632	0.678122
H	10.761322	-3.543216	0.634180

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	1.715630
Cl2	C32	1.714940
F3	C18	1.327372
F4	C18	1.337277
F5	C18	1.333155
F6	C34	1.321529
O7	N11	1.362698
O7	C14	1.427940
O8	C23	1.425840
O8	N13	1.388397
O9	C28	1.211604
O10	C30	1.214937
N11	C16	1.269723
N12	C30	1.352527
N12	H46	1.008764
N12	C20	1.431991
N13	C33	1.434794
N13	C28	1.340641
C14	C15	1.536075
C14	C18	1.533176
C14	C17	1.515727
C15	C16	1.497721
C15	H37	1.091163
C15	H38	1.091955
C16	C19	1.460400
C17	C22	1.389915
C17	C21	1.387819
C19	C27	1.391061
C19	C24	1.392223
C20	H39	1.098775
C20	C28	1.525404
C20	C23	1.522334
C21	C32	1.385486
C21	H40	1.079957
C22	H41	1.081459
C22	C31	1.383724
C23	H43	1.085984
C23	H42	1.096124
C24	H44	1.082638
C24	C26	1.388378
C25	C29	1.390819
C25	C30	1.497555
C25	C26	1.403917
C26	C35	1.505846
C27	C29	1.380793
C27	H45	1.082177
C29	H47	1.081387
C31	C34	1.384871
C32	C34	1.384184
C33	H49	1.092060
C33	H48	1.089850
C33	C36	1.521368
C35	H50	1.092118
C35	H52	1.087974
C35	H51	1.088666
C36	H54	1.089911
C36	H55	1.088955
C36	H53	1.089755

Total SCF energy

	Value	Units
Total Energy	-2672.97025953	Eh
Nuclear Repulsion	4074.44004772	Eh
Electronic Energy	-6747.41030725	Eh
One Electron Energy	-11779.00115536	Eh
Two Electron Energy	5031.59084810	Eh
Potential Energy	-5337.93922302	Eh
Kinetic Energy	2664.96896349	Eh
Virial Ratio	2.00300240
Dispersion correction	-0.029100641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.19641	-108.48772	1.70869
y	-25.44753	25.29934	-0.14819
z	-5.48363	5.70543	0.22180
μ [Debye]			4.39576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97025953	Eh
Final Single Point Energy	-2672.99936018
Nuclear Repulsion	4074.44004772	Eh
Dispersion correction	-0.029100641	Eh

Report data

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