valifenalate_CONF108_octanol

Title:	valifenalate_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398587
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_CONF108_octanol
Cl	-5.747030	0.993647	-0.053500
O	-0.198409	-2.470760	-1.953041
O	2.939412	1.844527	-0.616291
O	-0.834602	0.158301	3.437521
O	1.115992	1.523484	-1.908442
O	0.990532	0.364724	2.174084
N	0.558406	-1.480452	-0.073747
N	2.531639	-0.177284	-1.405714
C	1.815718	-1.189151	-2.142394
C	2.754921	-2.319284	-2.601604
C	-0.528925	-1.909491	0.772703
C	0.623558	-1.770087	-1.378751
C	3.351595	-3.114291	-1.444832
C	3.844228	-1.779453	-3.520888
C	-0.128614	-1.752711	2.249858
C	-1.827428	-1.175020	0.501193
C	2.113775	1.106259	-1.353063
C	-1.858738	0.097652	-0.055282
C	-3.028786	-1.766579	0.880242
C	0.083037	-0.306664	2.612492
C	-3.060354	0.770643	-0.229193
C	-4.236605	-1.108839	0.715654
C	2.662768	3.252472	-0.454584
C	-4.241118	0.161687	0.160669
C	3.992434	3.903852	-0.142001
C	1.641619	3.473061	0.644215
C	-0.755389	1.537086	3.806172
H	1.393928	-0.733192	-3.042145
H	2.129525	-2.997686	-3.187225
H	-0.699474	-2.976916	0.609983
H	1.259000	-0.871593	0.321430
H	3.971522	-3.924571	-1.830761
H	2.586733	-3.570210	-0.814363
H	3.993587	-2.506219	-0.802783
H	4.552409	-1.140554	-2.989806
H	3.424200	-1.197903	-4.343619
H	4.413860	-2.601698	-3.956209
H	3.394351	-0.420664	-0.941411
H	-0.901914	-2.201536	2.871027
H	0.801792	-2.296792	2.429361
H	-0.946246	0.583538	-0.375641
H	-3.028449	-2.761543	1.310328
H	-3.066807	1.759483	-0.667883
H	-5.160958	-1.585315	1.013580
H	2.280972	3.649041	-1.398133
H	4.712662	3.752517	-0.946880
H	4.421475	3.516640	0.783959
H	3.854208	4.978348	-0.020957
H	1.449147	4.541700	0.746619
H	0.689029	2.991580	0.424671
H	2.005183	3.106469	1.605187
H	0.178611	1.760168	4.321923
H	-0.853942	2.185684	2.935182
H	-1.588917	1.713337	4.480219

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	1.733723
O2	C12	1.223267
O3	C23	1.443950
O3	C17	1.330244
O4	C20	1.318684
O4	C27	1.429415
O5	C17	1.215769
O6	C20	1.210996
N7	C11	1.443205
N7	C12	1.338345
N7	H31	1.008814
N8	H38	1.009496
N8	C17	1.350876
N8	C9	1.441914
C9	C10	1.539538
C9	H28	1.093324
C9	C12	1.530321
C10	C13	1.525181
C10	C14	1.524169
C10	H29	1.092841
C11	C15	1.538446
C11	C16	1.516336
C11	H30	1.093143
C13	H34	1.092764
C13	H32	1.090782
C13	H33	1.091039
C14	H35	1.091678
C14	H37	1.090904
C14	H36	1.091563
C15	C20	1.505773
C15	H39	1.088709
C15	H40	1.092658
C16	C19	1.391719
C16	C18	1.389366
C18	C21	1.388180
C18	H41	1.082292
C19	H42	1.083941
C19	C22	1.385113
C21	C24	1.384566
C21	H43	1.081802
C22	H44	1.081766
C22	C24	1.386458
C23	C25	1.513280
C23	H45	1.092392
C23	C26	1.516168
C25	H48	1.090092
C25	H47	1.091518
C25	H46	1.090624
C26	H51	1.090888
C26	H49	1.090652
C26	H50	1.089702
C27	H52	1.090009
C27	H54	1.086358
C27	H53	1.090420

Solvation input


CPCM Dielectric	-0.04644183Eh
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	-1686.36825906	Eh
Nuclear Repulsion	2853.29265542	Eh
Electronic Energy	-4539.66091448	Eh
One Electron Energy	-7983.07224630	Eh
Two Electron Energy	3443.41133182	Eh
Potential Energy	-3366.67751215	Eh
Kinetic Energy	1680.30925309	Eh
Virial Ratio	2.00360589
Dispersion correction	-0.032176428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.20722	-39.95013	2.25709
y	1.81565	-1.83380	-0.01815
z	-0.22401	2.84509	2.62108
μ [Debye]			8.79214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36825906	Eh
Final Single Point Energy	-1686.40043549
CPCM Dielectric	-0.04644183	Eh
Nuclear Repulsion	2853.29265542	Eh
Dispersion correction	-0.032176428	Eh

Report data

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