flusilazole_CONF1_octanol

Title:	flusilazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437316
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF1_octanol
Si	0.350032	0.570354	1.276338
F	5.565023	-0.989839	-1.236282
F	-4.141050	-3.022336	-0.401824
N	-1.153577	2.281805	-0.374863
N	-0.858155	1.688348	-1.529270
N	-2.978270	2.397146	-1.545048
C	-0.200982	2.320647	0.709992
C	1.977032	0.089533	0.476305
C	-1.021924	-0.606924	0.778131
C	0.535455	0.627357	3.140769
C	2.199678	0.246991	-0.895780
C	-0.822379	-1.649953	-0.125953
C	3.013478	-0.444914	1.245030
C	-2.313079	-0.414908	1.277230
C	3.403197	-0.114501	-1.482454
C	-1.864061	-2.474711	-0.527075
C	4.227033	-0.812777	0.680181
C	-3.372002	-1.221124	0.887521
C	-2.419854	2.693565	-0.391980
C	4.396613	-0.639413	-0.678415
C	-3.123356	-2.238124	-0.013677
C	-1.979418	1.784432	-2.202385
H	-0.675528	2.839632	1.544164
H	0.656331	2.930536	0.416862
H	1.273873	1.368587	3.453516
H	-0.411772	0.898076	3.612601
H	0.834129	-0.336529	3.556665
H	1.422522	0.662166	-1.526760
H	0.162189	-1.833954	-0.538717
H	2.891622	-0.583674	2.312357
H	-2.517156	0.378555	1.987895
H	3.564334	0.011635	-2.545382
H	-1.698138	-3.280813	-1.230116
H	5.022920	-1.223560	1.287804
H	-4.369611	-1.059690	1.275160
H	-2.882550	3.199019	0.441279
H	-2.075173	1.396634	-3.204879

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	C7	1.920388
Si1	C10	1.874496
Si1	C8	1.875732
Si1	C9	1.875222
F2	C20	1.341341
F3	C21	1.342143
N4	C19	1.331652
N4	N5	1.331210
N4	C7	1.444249
N5	C22	1.311315
N6	C19	1.315013
N6	C22	1.343583
C7	H24	1.092188
C7	H23	1.091046
C8	C11	1.398922
C8	C13	1.396708
C9	C14	1.397516
C9	C12	1.394667
C10	H26	1.092316
C10	H25	1.092014
C10	H27	1.091445
C11	H28	1.083733
C11	C15	1.386838
C12	C16	1.387885
C12	H29	1.083330
C13	C17	1.388198
C13	H30	1.083185
C14	H31	1.084562
C14	C18	1.386786
C15	H32	1.082447
C15	C20	1.381625
C16	C21	1.380353
C16	H33	1.082404
C17	H34	1.082305
C17	C20	1.380071
C18	C21	1.381402
C18	H35	1.082381
C19	H36	1.078838
C22	H37	1.079143

Solvation input


CPCM Dielectric	-0.02538248Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30178676	Eh
Nuclear Repulsion	1889.60254883	Eh
Electronic Energy	-3161.90433559	Eh
One Electron Energy	-5497.75815298	Eh
Two Electron Energy	2335.85381739	Eh
Potential Energy	-2539.98994289	Eh
Kinetic Energy	1267.68815613	Eh
Virial Ratio	2.00363941
Dispersion correction	-0.019174046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23707	0.90053	0.66346
y	8.75087	-7.92435	0.82651
z	11.52469	-9.51058	2.01410
μ [Debye]			5.78499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30178676	Eh
Final Single Point Energy	-1272.3209608
CPCM Dielectric	-0.02538248	Eh
Nuclear Repulsion	1889.60254883	Eh
Dispersion correction	-0.019174046	Eh

Report data

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