valifenalate_CONF1_gas

Title:	valifenalate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398666
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_CONF1_gas
Cl	-6.642651	0.592566	-0.975314
O	1.219546	-2.471567	0.472065
O	3.216934	1.945454	-0.183884
O	0.633072	-1.185745	3.323729
O	1.318412	1.557795	-1.336507
O	1.745629	0.344556	2.133147
N	-0.126802	-0.833115	-0.327513
N	2.807935	-0.104398	-0.883348
C	1.999843	-1.181282	-1.419846
C	2.871773	-2.347315	-1.886026
C	-1.061777	-0.833423	0.774668
C	0.993620	-1.590477	-0.334117
C	3.930966	-1.875737	-2.877786
C	2.009556	-3.438054	-2.514408
C	-0.636790	0.154037	1.883690
C	-2.452157	-0.487971	0.299573
C	2.353830	1.172204	-0.830305
C	-2.701465	0.684603	-0.407781
C	-3.523673	-1.318072	0.599713
C	0.716048	-0.192670	2.447891
C	-3.983945	1.019007	-0.808245
C	-4.815200	-0.995280	0.212402
C	2.829815	3.290852	0.130273
C	-5.037730	0.175550	-0.491264
C	3.205500	4.220292	-1.008688
C	3.527687	3.636523	1.430038
C	1.858712	-1.733889	3.790599
H	1.465309	-0.785538	-2.288346
H	3.369936	-2.773514	-1.008861
H	-1.071029	-1.841637	1.191170
H	-0.122279	-0.024343	-0.933653
H	4.537218	-2.717905	-3.213230
H	4.604520	-1.134032	-2.451283
H	3.471132	-1.430181	-3.762783
H	1.280393	-3.844630	-1.815854
H	2.632284	-4.267096	-2.851594
H	1.473407	-3.058743	-3.387530
H	3.517208	-0.357696	-0.212698
H	-0.594557	1.164635	1.475437
H	-1.391235	0.136239	2.672297
H	-1.892687	1.364086	-0.654710
H	-3.353088	-2.237005	1.147002
H	-4.163924	1.931395	-1.359528
H	-5.639623	-1.651546	0.454044
H	1.748170	3.322238	0.281644
H	2.683318	3.955476	-1.926986
H	4.279711	4.194291	-1.197723
H	2.935901	5.246724	-0.757674
H	4.612586	3.602971	1.320200
H	3.255331	4.644947	1.742033
H	3.238163	2.945285	2.220555
H	2.438765	-2.143709	2.964510
H	2.457585	-0.992577	4.320074
H	1.586893	-2.534400	4.473132

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	1.727420
O2	C12	1.215439
O3	C23	1.434800
O3	C17	1.326923
O4	C20	1.326716
O4	C27	1.421486
O5	C17	1.215324
O6	C20	1.203209
N7	C12	1.352400
N7	C11	1.445331
N7	H31	1.010712
N8	C17	1.356001
N8	H38	1.008464
N8	C9	1.449318
C9	C10	1.528796
C9	H28	1.093907
C9	C12	1.535817
C10	H29	1.095094
C10	C13	1.525734
C10	C14	1.525776
C11	H30	1.090896
C11	C15	1.544546
C11	C16	1.509374
C13	H33	1.088901
C13	H32	1.090555
C13	H34	1.092331
C14	H36	1.090319
C14	H37	1.092554
C14	H35	1.088559
C15	H39	1.090762
C15	C20	1.506220
C15	H40	1.091515
C16	C18	1.391917
C16	C19	1.388272
C18	H41	1.084801
C18	C21	1.384541
C19	H42	1.083080
C19	C22	1.386451
C21	C24	1.386492
C21	H43	1.081091
C22	H44	1.081087
C22	C24	1.384019
C23	H45	1.092636
C23	C26	1.515224
C23	C25	1.517310
C25	H47	1.091027
C25	H46	1.089070
C25	H48	1.090529
C26	H50	1.090155
C26	H49	1.090961
C26	H51	1.089289
C27	H53	1.090200
C27	H52	1.089420
C27	H54	1.086533

Total SCF energy

	Value	Units
Total Energy	-1686.33565812	Eh
Nuclear Repulsion	2811.39254204	Eh
Electronic Energy	-4497.72820016	Eh
One Electron Energy	-7898.57042848	Eh
Two Electron Energy	3400.84222832	Eh
Potential Energy	-3366.72860814	Eh
Kinetic Energy	1680.39295002	Eh
Virial Ratio	2.00353650
Dispersion correction	-0.030855197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.40967	-43.94212	0.46755
y	0.35881	-0.24228	0.11654
z	-2.17051	2.67615	0.50564
μ [Debye]			1.77536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33565812	Eh
Final Single Point Energy	-1686.36651332
Nuclear Repulsion	2811.39254204	Eh
Dispersion correction	-0.030855197	Eh

Report data

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