Isocycloseram_CONF8_gas

Title:	Isocycloseram_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348359
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_CONF8_gas
Cl	-6.826556	-1.902516	-0.858153
Cl	-5.950889	1.036488	3.515573
F	-3.674718	3.753382	-0.241266
F	-2.288930	3.507290	-1.868304
F	-4.328713	2.847750	-2.084407
F	-7.248143	-0.958484	1.852302
O	-2.533589	0.801855	-1.845382
O	8.874701	-1.504019	-0.326813
O	6.322672	-3.717718	-1.007500
O	5.442626	0.509252	1.397089
N	-1.225850	0.429914	-1.766669
N	5.322564	-1.283384	0.048883
N	8.311741	-2.581068	-0.998958
C	-2.923199	1.553674	-0.695307
C	-1.661560	1.608106	0.179586
C	-0.705481	0.846397	-0.685907
C	-4.106771	0.889141	-0.021312
C	-3.312553	2.935013	-1.234792
C	0.691155	0.579473	-0.352368
C	6.666126	-1.695107	0.326288
C	-4.456777	1.244812	1.275841
C	-4.845616	-0.076270	-0.690937
C	7.761617	-0.684207	0.020548
C	1.167570	0.849031	0.926294
C	3.348440	0.063349	0.342575
C	2.485009	0.606130	1.301783
C	1.566966	0.052959	-1.298515
C	7.045279	-2.822605	-0.627932
C	2.875476	-0.198096	-0.944363
C	4.784537	-0.200870	0.662933
C	-5.909570	-0.695885	-0.055604
C	-5.519394	0.622830	1.907522
C	9.230042	-3.435586	-1.694696
C	-6.244361	-0.352212	1.242842
C	2.904883	0.924197	2.707882
C	10.211146	-4.147653	-0.775459
H	-1.810650	1.113307	1.140727
H	-1.300477	2.617475	0.387154
H	6.768395	-2.062475	1.357137
H	-3.905665	1.999110	1.820937
H	-4.594247	-0.368926	-1.699680
H	7.470710	-0.044565	-0.820833
H	8.057690	-0.069002	0.864773
H	0.496552	1.256211	1.673408
H	1.223752	-0.148378	-2.303692
H	4.724622	-1.978996	-0.372551
H	3.552049	-0.577800	-1.699361
H	8.613030	-4.154723	-2.232751
H	9.759681	-2.839128	-2.440461
H	3.575263	1.780978	2.738108
H	2.032804	1.152100	3.319552
H	3.432869	0.096038	3.178227
H	9.687572	-4.779412	-0.058683
H	10.831834	-3.442469	-0.225412
H	10.871177	-4.784241	-1.364093

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	1.714907
Cl2	C32	1.715555
F3	C18	1.337156
F4	C18	1.332908
F5	C18	1.327419
F6	C34	1.321584
O7	N11	1.361880
O7	C14	1.428181
O8	C23	1.425380
O8	N13	1.388790
O9	C28	1.211388
O10	C30	1.215047
N11	C16	1.269759
N12	C30	1.355864
N12	H46	1.009464
N12	C20	1.432351
N13	C33	1.434409
N13	C28	1.341613
C14	C15	1.536273
C14	C18	1.533212
C14	C17	1.515492
C15	H37	1.091259
C15	H38	1.091921
C15	C16	1.497787
C16	C19	1.460510
C17	C21	1.389824
C17	C22	1.387915
C19	C24	1.390902
C19	C27	1.392644
C20	C28	1.524974
C20	H39	1.099121
C20	C23	1.521675
C21	H40	1.081582
C21	C32	1.383849
C22	C31	1.385485
C22	H41	1.079998
C23	H42	1.096217
C23	H43	1.085750
C24	H44	1.083624
C24	C26	1.391272
C25	C30	1.494930
C25	C29	1.395800
C25	C26	1.400073
C26	C35	1.501524
C27	H45	1.081070
C27	C29	1.378641
C29	H47	1.082566
C31	C34	1.384254
C32	C34	1.384949
C33	C36	1.521381
C33	H49	1.091991
C33	H48	1.089663
C35	H51	1.089313
C35	H50	1.088300
C35	H52	1.088963
C36	H54	1.088618
C36	H53	1.089503
C36	H55	1.089667

Total SCF energy

	Value	Units
Total Energy	-2672.97204446	Eh
Nuclear Repulsion	4071.32247664	Eh
Electronic Energy	-6744.29452110	Eh
One Electron Energy	-11772.80672394	Eh
Two Electron Energy	5028.51220284	Eh
Potential Energy	-5337.93786119	Eh
Kinetic Energy	2664.96581673	Eh
Virial Ratio	2.00300425
Dispersion correction	-0.028624465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	108.09566	-106.51238	1.58327
y	-21.65738	21.67767	0.02029
z	1.44882	-0.93713	0.51170
μ [Debye]			4.22963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97204446	Eh
Final Single Point Energy	-2673.00066892
Nuclear Repulsion	4071.32247664	Eh
Dispersion correction	-0.028624465	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License