valifenalate_CONF195_octanol

Title:	valifenalate_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398577
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_CONF195_octanol
Cl	-6.182089	-0.661681	-0.736180
O	0.669469	-0.751039	-1.458238
O	4.397068	1.414081	-2.636417
O	-2.142373	-2.082467	3.868502
O	4.509677	1.636569	-0.394822
O	-0.699608	-0.415218	3.541779
N	0.412039	-0.663363	0.778218
N	2.549471	1.185930	-1.456451
C	1.732276	1.064658	-0.278772
C	0.829651	2.296862	-0.040272
C	-0.477536	-1.800134	0.844658
C	0.894918	-0.207134	-0.387066
C	-0.193144	2.502723	-1.151383
C	1.673408	3.549815	0.154412
C	-0.468210	-2.421960	2.249215
C	-1.892382	-1.474443	0.409685
C	3.873179	1.425837	-1.409949
C	-2.451609	-0.215823	0.602127
C	-2.680767	-2.474930	-0.149631
C	-1.100278	-1.526776	3.281043
C	-3.769523	0.040800	0.251253
C	-3.999426	-2.237022	-0.503904
C	5.819816	1.600368	-2.782296
C	-4.534440	-0.975053	-0.297095
C	6.036026	2.095037	-4.196270
C	6.551017	0.301052	-2.507804
C	-2.852171	-1.305756	4.835507
H	2.395060	0.967582	0.584125
H	0.289044	2.111293	0.894160
H	-0.087232	-2.569382	0.174581
H	0.606660	-0.149621	1.625249
H	-0.870527	1.655115	-1.266788
H	0.289121	2.680014	-2.115189
H	-0.809784	3.376741	-0.936293
H	1.036071	4.398328	0.408565
H	2.216015	3.815375	-0.754886
H	2.400219	3.432497	0.959625
H	2.132763	0.958085	-2.347030
H	-0.983709	-3.379995	2.202898
H	0.564780	-2.618850	2.548503
H	-1.864324	0.590722	1.022731
H	-2.262899	-3.460743	-0.318168
H	-4.187680	1.026441	0.405649
H	-4.596588	-3.026284	-0.940688
H	6.152477	2.367716	-2.079138
H	5.710342	1.360293	-4.934777
H	7.097254	2.283587	-4.359439
H	5.503347	3.029037	-4.379842
H	7.623616	0.447824	-2.641105
H	6.394482	-0.050474	-1.487958
H	6.232979	-0.483937	-3.196362
H	-2.214820	-1.028867	5.675258
H	-3.274067	-0.406274	4.386148
H	-3.659510	-1.939863	5.191345

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	1.733708
O2	C12	1.222321
O3	C23	1.442288
O3	C17	1.333725
O4	C20	1.319038
O4	C27	1.429053
O5	C17	1.216561
O6	C20	1.209992
N7	C12	1.341344
N7	H31	1.009589
N7	C11	1.444994
N8	C9	1.438556
N8	H38	1.009302
N8	C17	1.346076
C9	H28	1.092382
C9	C12	1.526549
C9	C10	1.545943
C10	C14	1.523062
C10	C13	1.524157
C10	H29	1.095379
C11	C15	1.536078
C11	C16	1.515607
C11	H30	1.092283
C13	H34	1.091062
C13	H33	1.092215
C13	H32	1.091149
C14	H36	1.091681
C14	H37	1.091048
C14	H35	1.091222
C15	C20	1.505169
C15	H39	1.088906
C15	H40	1.093347
C16	C19	1.391172
C16	C18	1.390645
C18	C21	1.387755
C18	H41	1.082740
C19	H42	1.083903
C19	C22	1.385991
C21	H43	1.081749
C21	C24	1.384825
C22	H44	1.081812
C22	C24	1.386209
C23	C25	1.513528
C23	H45	1.092665
C23	C26	1.515989
C25	H47	1.090128
C25	H48	1.090780
C25	H46	1.091472
C26	H50	1.090027
C26	H49	1.090770
C26	H51	1.091544
C27	H52	1.089984
C27	H54	1.086512
C27	H53	1.090407

Solvation input


CPCM Dielectric	-0.04336193Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.36754535	Eh
Nuclear Repulsion	2714.34291655	Eh
Electronic Energy	-4400.71046190	Eh
One Electron Energy	-7704.57529598	Eh
Two Electron Energy	3303.86483408	Eh
Potential Energy	-3366.67809998	Eh
Kinetic Energy	1680.31055463	Eh
Virial Ratio	2.00360469
Dispersion correction	-0.029454063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.39571	-38.86111	-0.46540
y	15.37982	-16.19738	-0.81757
z	-3.84606	5.15622	1.31017
μ [Debye]			4.09974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36754535	Eh
Final Single Point Energy	-1686.39699941
CPCM Dielectric	-0.04336193	Eh
Nuclear Repulsion	2714.34291655	Eh
Dispersion correction	-0.029454063	Eh

Report data

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