simeconazole_CONF59_octanol

Title:	simeconazole_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434188
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF59_octanol
Si	-2.450546	0.277990	-0.152369
F	0.596803	-5.234752	-0.122404
O	0.391284	0.806226	1.675543
N	1.883171	2.364112	-0.221242
N	1.736143	3.010386	-1.381333
N	1.946397	4.469778	0.301530
C	-0.693302	0.941449	-0.487635
C	0.476671	0.385568	0.333170
C	1.833242	0.922872	-0.157168
C	-3.614437	1.514365	-0.965554
C	-2.844569	0.196618	1.693325
C	-2.740344	-1.428099	-0.891858
C	0.532156	-1.134918	0.227653
C	0.612308	-1.747246	-1.022817
C	0.492966	-1.945237	1.356188
C	0.639486	-3.125355	-1.152326
C	0.509777	-3.330457	1.247122
C	2.003519	3.246271	0.773419
C	0.580956	-3.896825	-0.007629
C	1.781926	4.267003	-1.019606
H	-0.732843	2.028498	-0.358351
H	-0.505275	0.788143	-1.554962
H	2.054736	0.554101	-1.156109
H	2.624409	0.571778	0.507461
H	-3.417785	1.610246	-2.035722
H	-3.515106	2.509890	-0.527409
H	-4.658313	1.213045	-0.853828
H	-3.898521	-0.062793	1.822673
H	-2.700356	1.149059	2.210009
H	-2.277703	-0.572737	2.223396
H	-2.211864	-2.214243	-0.350692
H	-2.431505	-1.482818	-1.937472
H	-3.805606	-1.671687	-0.857676
H	-0.524521	0.780607	1.971351
H	0.640320	-1.150349	-1.926135
H	0.449199	-1.509837	2.344828
H	0.697061	-3.588701	-2.128454
H	0.471411	-3.953542	2.131192
H	2.137841	2.960811	1.803846
H	1.698067	5.067839	-1.737859

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C11	1.889037
Si1	C12	1.881905
Si1	C7	1.908006
Si1	C10	1.882694
F2	C19	1.342935
O3	C8	1.409329
O3	H34	0.962734
N4	C9	1.443527
N4	N5	1.336076
N4	C18	1.334930
N5	C20	1.308445
N6	C18	1.312597
N6	C20	1.346688
C7	C8	1.533480
C7	H21	1.095424
C7	H22	1.094552
C8	C13	1.525152
C8	C9	1.539289
C9	H23	1.087628
C9	H24	1.091304
C10	H26	1.092203
C10	H25	1.092302
C10	H27	1.092224
C11	H28	1.093087
C11	H30	1.092803
C11	H29	1.093116
C12	H33	1.093292
C12	H32	1.091643
C12	H31	1.090951
C13	C15	1.389872
C13	C14	1.394649
C14	H35	1.083076
C14	C16	1.384448
C15	C17	1.389609
C15	H36	1.081156
C16	H37	1.082049
C16	C19	1.381638
C17	C19	1.378492
C17	H38	1.082260
C18	H39	1.077641
C20	H40	1.079008

Solvation input


CPCM Dielectric	-0.02458771Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49628602	Eh
Nuclear Repulsion	1754.48893682	Eh
Electronic Energy	-2928.98522284	Eh
One Electron Energy	-5093.10142768	Eh
Two Electron Energy	2164.11620484	Eh
Potential Energy	-2344.52026745	Eh
Kinetic Energy	1170.02398143	Eh
Virial Ratio	2.00382240
Dispersion correction	-0.021868010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14398	18.23214	-0.91184
y	7.70830	-8.77234	-1.06404
z	-0.28613	0.48527	0.19914
μ [Debye]			3.59760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49628602	Eh
Final Single Point Energy	-1174.51815403
CPCM Dielectric	-0.02458771	Eh
Nuclear Repulsion	1754.48893682	Eh
Dispersion correction	-0.021868010	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License