valifenalate_CONF95_gas

Title:	valifenalate_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398588
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_CONF95_gas
Cl	-5.752835	1.070760	-0.332956
O	0.002895	-2.729202	-1.780779
O	3.070492	1.723094	-0.385708
O	-1.020435	0.215171	3.515983
O	1.257796	1.543121	-1.722116
O	0.740902	0.481058	2.173982
N	0.522099	-1.470056	0.021018
N	2.577569	-0.245803	-1.246965
C	1.841945	-1.214621	-2.020252
C	2.772453	-2.271421	-2.633533
C	-0.615939	-1.865292	0.806732
C	0.695025	-1.885741	-1.251610
C	3.502935	-3.099226	-1.579219
C	3.753216	-1.637818	-3.613503
C	-0.304855	-1.675293	2.302750
C	-1.892945	-1.128666	0.447718
C	2.218751	1.062043	-1.170567
C	-3.116427	-1.684869	0.805059
C	-1.883317	0.113340	-0.173605
C	-0.123366	-0.216677	2.646471
C	-4.306160	-1.019332	0.568467
C	-3.068285	0.792810	-0.418130
C	2.779923	3.094390	-0.072005
C	-4.272779	0.226184	-0.038764
C	3.391341	4.006895	-1.118273
C	3.329420	3.334370	1.319688
C	-0.987480	1.598496	3.849414
H	1.355063	-0.680265	-2.841049
H	2.118750	-2.946463	-3.189567
H	-0.782554	-2.933076	0.642645
H	1.101055	-0.727856	0.378870
H	4.226902	-2.510106	-1.009204
H	4.069136	-3.900373	-2.054749
H	2.816445	-3.565695	-0.871984
H	4.347947	-2.404611	-4.111140
H	4.446732	-0.958297	-3.115253
H	3.234112	-1.069521	-4.386478
H	3.396745	-0.539673	-0.741540
H	-1.109284	-2.108446	2.895034
H	0.617257	-2.209257	2.547026
H	-3.147996	-2.662836	1.272110
H	-0.953400	0.564436	-0.495498
H	-5.250727	-1.465780	0.846551
H	-3.048870	1.755799	-0.909335
H	1.696330	3.231878	-0.061764
H	2.969716	3.817309	-2.104582
H	4.473611	3.877930	-1.169279
H	3.190551	5.049166	-0.868331
H	4.408704	3.179031	1.355707
H	3.130764	4.361891	1.625074
H	2.857650	2.669403	2.042888
H	-0.040510	1.878635	4.310871
H	-1.149892	2.219510	2.968636
H	-1.797387	1.753323	4.556186

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	1.729284
O2	C12	1.212638
O3	C23	1.436417
O3	C17	1.333587
O4	C27	1.423324
O4	C20	1.321846
O5	C17	1.207923
O6	C20	1.207079
N7	H31	1.007030
N7	C12	1.349918
N7	C11	1.438294
N8	C17	1.358326
N8	C9	1.441431
N8	H38	1.006411
C9	C10	1.535834
C9	H28	1.093754
C9	C12	1.535135
C10	C13	1.526579
C10	C14	1.524365
C10	H29	1.091871
C11	C15	1.539787
C11	C16	1.517318
C11	H30	1.093091
C13	H32	1.093667
C13	H33	1.090206
C13	H34	1.090433
C14	H36	1.091314
C14	H35	1.090559
C14	H37	1.090835
C15	H40	1.093197
C15	H39	1.088819
C15	C20	1.509517
C16	C18	1.390670
C16	C19	1.388781
C18	H41	1.084229
C18	C21	1.383611
C19	H42	1.082519
C19	C22	1.387668
C21	H43	1.081135
C21	C24	1.386057
C22	H44	1.081206
C22	C24	1.384120
C23	H45	1.092329
C23	C26	1.515370
C23	C25	1.516962
C25	H48	1.090466
C25	H47	1.091120
C25	H46	1.089273
C26	H50	1.090195
C26	H49	1.091000
C26	H51	1.089847
C27	H52	1.090033
C27	H54	1.086024
C27	H53	1.089865

Total SCF energy

	Value	Units
Total Energy	-1686.33547927	Eh
Nuclear Repulsion	2833.66660838	Eh
Electronic Energy	-4520.00208764	Eh
One Electron Energy	-7942.97262026	Eh
Two Electron Energy	3422.97053262	Eh
Potential Energy	-3366.72908862	Eh
Kinetic Energy	1680.39360936	Eh
Virial Ratio	2.00353600
Dispersion correction	-0.030945894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.50009	-42.20284	1.29724
y	2.28109	-2.07916	0.20193
z	-0.73312	2.52878	1.79566
μ [Debye]			5.65402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33547927	Eh
Final Single Point Energy	-1686.36642516
Nuclear Repulsion	2833.66660838	Eh
Dispersion correction	-0.030945894	Eh

Report data

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