valifenalate_CONF197_gas

Title:	valifenalate_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398635
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_CONF197_gas
Cl	-5.965022	-1.518629	-1.469275
O	1.244393	-1.363083	-0.795817
O	4.914998	0.697429	-2.091490
O	-2.540064	-0.752161	4.194974
O	4.384248	2.021106	-0.342141
O	-1.347292	0.775862	3.094500
N	0.246496	-0.335926	0.948269
N	2.830938	0.706047	-1.363080
C	1.770604	0.955891	-0.426853
C	0.745548	1.991973	-0.943984
C	-0.604111	-1.450297	1.283181
C	1.076647	-0.370152	-0.118151
C	-0.007885	1.498280	-2.173551
C	1.417711	3.330532	-1.223032
C	-0.817712	-1.547346	2.800490
C	-1.934616	-1.437793	0.556111
C	4.075407	1.213244	-1.185857
C	-2.551372	-0.258949	0.155947
C	-2.588342	-2.640762	0.314608
C	-1.584653	-0.376030	3.361563
C	-3.790521	-0.277458	-0.465953
C	-3.826955	-2.677370	-0.302737
C	6.273541	1.155985	-2.086051
C	-4.423672	-1.487975	-0.689567
C	6.387286	2.498988	-2.785115
C	7.084121	0.077438	-2.777604
C	-3.329760	0.277903	4.781730
H	2.212907	1.351096	0.493129
H	0.019261	2.151407	-0.137680
H	-0.070945	-2.354460	0.982212
H	0.128684	0.518268	1.470368
H	-0.718563	2.253974	-2.510219
H	-0.571245	0.582631	-1.988894
H	0.677927	1.308114	-3.000739
H	1.974424	3.697507	-0.361304
H	0.669657	4.079550	-1.486238
H	2.113232	3.255595	-2.059243
H	2.722590	-0.101094	-1.958896
H	-1.331873	-2.479195	3.033037
H	0.157703	-1.583274	3.295440
H	-2.067312	0.694624	0.318692
H	-2.119037	-3.574464	0.602921
H	-4.257726	0.646451	-0.777779
H	-4.319401	-3.621188	-0.490999
H	6.611479	1.258932	-1.051605
H	5.819208	3.269348	-2.266392
H	6.033274	2.434637	-3.815310
H	7.430005	2.817778	-2.809757
H	6.770875	-0.052436	-3.814404
H	8.139311	0.350567	-2.779461
H	6.987946	-0.881449	-2.268798
H	-4.055171	-0.227219	5.412919
H	-2.723585	0.951292	5.387826
H	-3.850286	0.860141	4.021736

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	1.727612
O2	C12	1.213788
O3	C23	1.433856
O3	C17	1.338338
O4	C20	1.322444
O4	C27	1.424407
O5	C17	1.208255
O6	C20	1.206034
N7	C12	1.351878
N7	C11	1.441361
N7	H31	1.008025
N8	H38	1.009065
N8	C9	1.436402
N8	C17	1.355492
C9	C12	1.528157
C9	C10	1.546490
C9	H28	1.094617
C10	C14	1.523618
C10	H29	1.096831
C10	C13	1.524214
C11	C15	1.535341
C11	H30	1.091952
C11	C16	1.516255
C13	H33	1.090819
C13	H32	1.090634
C13	H34	1.091211
C14	H36	1.090821
C14	H35	1.089576
C14	H37	1.090236
C15	H40	1.094395
C15	H39	1.089395
C15	C20	1.508305
C16	C19	1.390257
C16	C18	1.389314
C18	C21	1.386576
C18	H41	1.081712
C19	H42	1.084053
C19	C22	1.384419
C21	H43	1.081260
C21	C24	1.384281
C22	H44	1.081082
C22	C24	1.385774
C23	H45	1.093105
C23	C26	1.516097
C23	C25	1.518317
C25	H47	1.091223
C25	H48	1.090641
C25	H46	1.088688
C26	H51	1.089769
C26	H50	1.089967
C26	H49	1.090846
C27	H53	1.090070
C27	H54	1.089743
C27	H52	1.086172

Total SCF energy

	Value	Units
Total Energy	-1686.33649422	Eh
Nuclear Repulsion	2705.95349632	Eh
Electronic Energy	-4392.28999054	Eh
One Electron Energy	-7687.31248075	Eh
Two Electron Energy	3295.02249022	Eh
Potential Energy	-3366.73718694	Eh
Kinetic Energy	1680.40069271	Eh
Virial Ratio	2.00353237
Dispersion correction	-0.029132031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.82364	-38.42994	-0.60631
y	18.76789	-19.05848	-0.29059
z	-4.51028	5.69362	1.18334
μ [Debye]			3.45940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33649422	Eh
Final Single Point Energy	-1686.36562626
Nuclear Repulsion	2705.95349632	Eh
Dispersion correction	-0.029132031	Eh

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