valifenalate_CONF383_gas

Title:	valifenalate_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398617
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF383_gas
Cl	-6.254602	-1.797717	-1.187774
O	1.345818	-1.529584	-0.632730
O	5.286944	0.788214	-1.301279
O	-2.362110	-0.104568	4.228433
O	3.969988	2.557395	-0.805193
O	-1.393135	1.221208	2.722074
N	0.067258	-0.179109	0.653822
N	3.123122	0.462316	-1.018918
C	1.752888	0.827028	-0.775237
C	1.064976	1.400713	-2.037431
C	-0.750060	-1.232904	1.203252
C	1.044569	-0.416314	-0.248167
C	-0.346412	1.901475	-1.752733
C	1.070052	0.429893	-3.211000
C	-0.862974	-1.124720	2.730770
C	-2.119443	-1.340925	0.562457
C	4.115966	1.377348	-1.025409
C	-2.869830	-0.224938	0.206885
C	-2.674161	-2.599117	0.359073
C	-1.559359	0.127286	3.202310
C	-4.139415	-0.360148	-0.331816
C	-3.942668	-2.752308	-0.176642
C	6.454663	1.616648	-1.374388
C	-4.671749	-1.625257	-0.517269
C	6.532821	2.310135	-2.722918
C	7.637271	0.700851	-1.127797
C	-3.068296	1.010198	4.763810
H	1.737589	1.610539	-0.010730
H	1.673104	2.269080	-2.307735
H	-0.217701	-2.163322	0.998873
H	-0.099063	0.761501	0.974264
H	-0.722604	2.467529	-2.605130
H	-0.378908	2.567962	-0.887324
H	-1.043954	1.081251	-1.579459
H	0.452416	-0.448487	-3.021013
H	2.076127	0.086379	-3.449955
H	0.675792	0.921187	-4.101498
H	3.321515	-0.504133	-1.225114
H	-1.377001	-2.004758	3.116711
H	0.143657	-1.128214	3.161398
H	-2.472300	0.771482	0.342142
H	-2.102282	-3.484247	0.612265
H	-4.710116	0.515956	-0.606964
H	-4.356236	-3.738501	-0.335286
H	6.407778	2.370449	-0.584118
H	7.443370	2.907467	-2.782693
H	5.688454	2.980231	-2.875670
H	6.556036	1.582926	-3.536034
H	7.566360	0.212406	-0.156087
H	7.708685	-0.072098	-1.894355
H	8.562933	1.276022	-1.146182
H	-3.698054	1.481385	4.009528
H	-3.690746	0.613105	5.560397
H	-2.387244	1.757909	5.170457

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	C24	1.727641
O2	C12	1.215734
O3	C23	1.433602
O3	C17	1.339542
O4	C20	1.323289
O4	C27	1.424089
O5	C17	1.209262
O6	C20	1.206202
N7	C12	1.350921
N7	C11	1.442347
N7	H31	1.007518
N8	C9	1.438727
N8	H38	1.007919
N8	C17	1.350209
C9	C12	1.524932
C9	H28	1.094803
C9	C10	1.547731
C10	H29	1.094050
C10	C14	1.523083
C10	C13	1.524412
C11	C15	1.535501
C11	H30	1.091263
C11	C16	1.515750
C13	H32	1.090192
C13	H33	1.092792
C13	H34	1.090576
C14	H37	1.090778
C14	H36	1.089628
C14	H35	1.090468
C15	H39	1.089789
C15	C20	1.508251
C15	H40	1.094878
C16	C19	1.390009
C16	C18	1.391021
C18	C21	1.385758
C18	H41	1.081285
C19	H42	1.083793
C19	C22	1.385485
C21	C24	1.385017
C21	H43	1.081187
C22	H44	1.081103
C22	C24	1.384857
C23	H45	1.093133
C23	C25	1.518409
C23	C26	1.515933
C25	H46	1.090632
C25	H48	1.091114
C25	H47	1.088723
C26	H49	1.089875
C26	H50	1.090945
C26	H51	1.089959
C27	H54	1.090076
C27	H52	1.089749
C27	H53	1.086130

Total SCF energy

	Value	Units
Total Energy	-1686.33531466	Eh
Nuclear Repulsion	2691.12169591	Eh
Electronic Energy	-4377.45701058	Eh
One Electron Energy	-7657.61370781	Eh
Two Electron Energy	3280.15669723	Eh
Potential Energy	-3366.73415022	Eh
Kinetic Energy	1680.39883555	Eh
Virial Ratio	2.00353278
Dispersion correction	-0.028626691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.39279	-39.80089	-0.40810
y	16.10419	-16.29413	-0.18995
z	-5.95046	7.24112	1.29066
μ [Debye]			3.47439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33531466	Eh
Final Single Point Energy	-1686.36394135
Nuclear Repulsion	2691.12169591	Eh
Dispersion correction	-0.028626691	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License