valifenalate_CONF140_gas

Title:	valifenalate_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398658
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_CONF140_gas
Cl	-5.638598	1.240913	-0.426313
O	0.002426	-2.349677	-2.047692
O	3.094106	1.836609	-0.221005
O	-0.984508	0.045299	3.490885
O	1.299945	1.637410	-1.582377
O	0.813352	0.363928	2.211108
N	0.600753	-1.410823	-0.085996
N	2.695157	-0.108309	-1.180961
C	2.024033	-1.059573	-2.037227
C	3.024482	-2.156747	-2.456943
C	-0.569143	-1.836748	0.635172
C	0.767021	-1.665029	-1.401176
C	2.568524	-2.930548	-3.688485
C	3.362359	-3.109218	-1.312094
C	-0.292554	-1.765685	2.148040
C	-1.825196	-1.053625	0.303337
C	2.278101	1.176691	-1.044436
C	-3.062840	-1.611919	0.604638
C	-1.785464	0.222674	-0.240965
C	-0.079719	-0.343666	2.608466
C	-4.238537	-0.916427	0.385734
C	-2.956347	0.931697	-0.469010
C	2.732508	3.170035	0.171329
C	-4.175757	0.360881	-0.148685
C	3.336002	4.172270	-0.793989
C	3.226602	3.342773	1.594106
C	-0.910087	1.393661	3.941661
H	1.683404	-0.539498	-2.936680
H	3.938146	-1.619303	-2.736331
H	-0.754719	-2.886676	0.390914
H	1.226500	-0.767530	0.371307
H	1.677421	-3.522258	-3.491637
H	3.360414	-3.605091	-4.016698
H	2.342792	-2.258728	-4.517220
H	4.166725	-3.783799	-1.606013
H	2.503197	-3.725752	-1.044487
H	3.692677	-2.595712	-0.406525
H	3.553267	-0.377431	-0.728996
H	-1.123782	-2.218768	2.685730
H	0.607593	-2.343429	2.375218
H	-3.117229	-2.615619	1.011397
H	-0.843174	0.678120	-0.515684
H	-5.194471	-1.364208	0.619321
H	-2.914182	1.921281	-0.902514
H	1.644164	3.260862	0.152628
H	2.957168	4.025225	-1.804672
H	4.424161	4.093997	-0.813217
H	3.078930	5.187087	-0.488973
H	4.309809	3.229795	1.657485
H	2.973812	4.339375	1.956547
H	2.761467	2.613538	2.256520
H	-1.037299	2.092432	3.115193
H	-1.724959	1.515886	4.649098
H	0.038744	1.599585	4.437175

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	1.729577
O2	C12	1.212984
O3	C17	1.333939
O3	C23	1.436212
O4	C27	1.423663
O4	C20	1.322346
O5	C17	1.207655
O6	C20	1.206714
N7	H31	1.007229
N7	C12	1.349802
N7	C11	1.438802
N8	C17	1.357866
N8	H38	1.006505
N8	C9	1.445165
C9	C10	1.543000
C9	H28	1.093399
C9	C12	1.533368
C10	C14	1.527102
C10	C13	1.524258
C10	H29	1.096214
C11	C15	1.539585
C11	C16	1.516926
C11	H30	1.093823
C13	H33	1.090790
C13	H34	1.090458
C13	H32	1.087628
C14	H36	1.090819
C14	H37	1.092178
C14	H35	1.090162
C15	H40	1.093464
C15	H39	1.088731
C15	C20	1.509778
C16	C18	1.390769
C16	C19	1.388086
C18	H41	1.084355
C18	C21	1.383435
C19	H42	1.082041
C19	C22	1.387691
C21	H43	1.081148
C21	C24	1.386023
C22	H44	1.081194
C22	C24	1.383980
C23	H45	1.092287
C23	C26	1.516002
C23	C25	1.516746
C25	H47	1.091140
C25	H46	1.089320
C25	H48	1.090401
C26	H50	1.090175
C26	H49	1.090925
C26	H51	1.089462
C27	H54	1.090055
C27	H53	1.086012
C27	H52	1.089731

Total SCF energy

	Value	Units
Total Energy	-1686.33300677	Eh
Nuclear Repulsion	2845.44528670	Eh
Electronic Energy	-4531.77829347	Eh
One Electron Energy	-7966.70073367	Eh
Two Electron Energy	3434.92244020	Eh
Potential Energy	-3366.72519849	Eh
Kinetic Energy	1680.39219172	Eh
Virial Ratio	2.00353537
Dispersion correction	-0.031359757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.39734	-38.96563	1.43171
y	-1.54396	1.51888	-0.02508
z	1.36833	0.51802	1.88635
μ [Debye]			6.01969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33300677	Eh
Final Single Point Energy	-1686.36436653
Nuclear Repulsion	2845.4452867	Eh
Dispersion correction	-0.031359757	Eh

Report data

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