flusilazole_CONF70_octanol

Title:	flusilazole_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209079
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF70_octanol
Si	0.125237	0.600830	0.233047
F	5.753428	-1.415313	-0.201307
F	-3.626529	-4.034419	0.852145
N	-1.332850	2.548096	-1.189562
N	-1.106271	3.754461	-0.671666
N	-3.284362	3.496216	-1.111733
C	-0.253650	1.596482	-1.352951
C	1.876600	-0.057674	0.075075
C	-1.074926	-0.832792	0.394924
C	0.009862	1.725043	1.726786
C	2.959908	0.816673	0.205577
C	-1.887997	-1.265184	-0.653705
C	2.152195	-1.405680	-0.157960
C	-1.156260	-1.527510	1.606244
C	4.269844	0.372425	0.112855
C	-2.754845	-2.340029	-0.512149
C	3.455208	-1.875146	-0.254502
C	-2.007254	-2.609470	1.771008
C	-2.633842	2.403479	-1.442432
C	4.490284	-0.972794	-0.113514
C	-2.794361	-2.994035	0.702367
C	-2.303319	4.288157	-0.645776
H	0.632972	2.154322	-1.657690
H	-0.490127	0.942770	-2.193995
H	-1.010308	2.073634	1.895200
H	0.330951	1.201045	2.629662
H	0.644418	2.606813	1.622467
H	2.794714	1.872611	0.388105
H	-1.856311	-0.772296	-1.617425
H	1.342666	-2.117898	-0.264631
H	-0.542358	-1.232437	2.449544
H	5.101432	1.056994	0.219122
H	-3.383823	-2.661110	-1.332269
H	3.660169	-2.922939	-0.432325
H	-2.058069	-3.142839	2.711382
H	-3.057563	1.507345	-1.868402
H	-2.469970	5.291349	-0.284725

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	1.910567
Si1	C8	1.877726
Si1	C9	1.876664
Si1	C10	1.873078
F2	C20	1.341292
F3	C21	1.340648
N4	C7	1.448081
N4	C19	1.333206
N4	N5	1.332243
N5	C22	1.310887
N6	C22	1.344147
N6	C19	1.314006
C7	H24	1.091153
C7	H23	1.090940
C8	C11	1.398238
C8	C13	1.395485
C9	C14	1.398765
C9	C12	1.395590
C10	H26	1.092180
C10	H27	1.091358
C10	H25	1.091158
C11	C15	1.386321
C11	H28	1.084256
C12	C16	1.388076
C12	H29	1.082912
C13	C17	1.388367
C13	H30	1.083499
C14	C18	1.386353
C14	H31	1.084020
C15	C20	1.381829
C15	H32	1.082343
C16	C21	1.379976
C16	H33	1.082268
C17	C20	1.380398
C17	H34	1.082359
C18	C21	1.381818
C18	H35	1.082298
C19	H36	1.078910
C22	H37	1.079131

Solvation input


CPCM Dielectric	-0.02572743Eh
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	-1272.30146107	Eh
Nuclear Repulsion	1836.23953618	Eh
Electronic Energy	-3108.54099725	Eh
One Electron Energy	-5390.12808818	Eh
Two Electron Energy	2281.58709093	Eh
Potential Energy	-2539.98023092	Eh
Kinetic Energy	1267.67876985	Eh
Virial Ratio	2.00364658
Dispersion correction	-0.017688552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02328	2.72922	0.70594
y	10.55243	-11.36961	-0.81718
z	1.60305	-1.81102	-0.20796
μ [Debye]			2.79527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30146107	Eh
Final Single Point Energy	-1272.31914962
CPCM Dielectric	-0.02572743	Eh
Nuclear Repulsion	1836.23953618	Eh
Dispersion correction	-0.017688552	Eh

Report data

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