simeconazole_CONF55_octanol

Title:	simeconazole_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206645
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF55_octanol
Si	-2.508828	0.404040	0.239209
F	0.665085	-5.233440	-0.784632
O	0.495212	0.550985	1.522867
N	1.890813	2.324202	-0.224564
N	1.401246	3.267109	-1.034020
N	2.344301	4.200963	0.768793
C	-0.821754	0.925499	-0.473952
C	0.446917	0.322367	0.133007
C	1.730793	0.917109	-0.500158
C	-2.702856	0.963345	2.029354
C	-2.827485	-1.446530	0.116431
C	-3.783782	1.311598	-0.812237
C	0.507817	-1.178690	-0.095189
C	0.442919	-1.688755	-1.390608
C	0.642275	-2.075202	0.959987
C	0.496354	-3.051786	-1.634668
C	0.694731	-3.444591	0.735495
C	2.444168	2.895338	0.848783
C	0.617807	-3.909894	-0.559947
C	1.696770	4.373218	-0.399501
H	-0.778638	2.019476	-0.397040
H	-0.844652	0.733014	-1.550859
H	1.733341	0.787157	-1.581115
H	2.603842	0.398649	-0.102043
H	-2.070517	0.399243	2.716659
H	-3.736079	0.827486	2.358756
H	-2.468121	2.023365	2.154039
H	-2.188105	-2.028143	0.781608
H	-2.670223	-1.820546	-0.897118
H	-3.863998	-1.666982	0.385513
H	-4.800104	1.117235	-0.461416
H	-3.738995	1.003167	-1.859343
H	-3.634757	2.393583	-0.786659
H	0.091398	1.401634	1.721957
H	0.343152	-1.024916	-2.240396
H	0.696827	-1.721954	1.979366
H	0.442109	-3.436255	-2.644787
H	0.791065	-4.135395	1.563163
H	2.913960	2.331114	1.639025
H	1.439872	5.342774	-0.797366

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	1.904399
Si1	C10	1.885494
Si1	C12	1.885393
Si1	C11	1.881815
F2	C19	1.343314
O3	C8	1.409365
O3	H34	0.962448
N4	C9	1.442730
N4	C18	1.335841
N4	N5	1.335653
N5	C20	1.308979
N6	C20	1.346803
N6	C18	1.311880
C7	C8	1.530259
C7	H21	1.097525
C7	H22	1.094214
C8	C9	1.550146
C8	C13	1.519524
C9	H24	1.090647
C9	H23	1.088743
C10	H26	1.092938
C10	H27	1.092835
C10	H25	1.091078
C11	H30	1.093327
C11	H29	1.091742
C11	H28	1.090661
C12	H31	1.092595
C12	H32	1.092505
C12	H33	1.092499
C13	C14	1.393732
C13	C15	1.391118
C14	C16	1.385740
C14	H35	1.082948
C15	C17	1.388659
C15	H36	1.080229
C16	C19	1.380625
C16	H37	1.082173
C17	C19	1.378620
C17	H38	1.082370
C18	H39	1.078673
C20	H40	1.079042

Solvation input


CPCM Dielectric	-0.02486735Eh
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	-1174.49590902	Eh
Nuclear Repulsion	1748.94950522	Eh
Electronic Energy	-2923.44541425	Eh
One Electron Energy	-5082.06546432	Eh
Two Electron Energy	2158.62005007	Eh
Potential Energy	-2344.52240733	Eh
Kinetic Energy	1170.02649831	Eh
Virial Ratio	2.00381992
Dispersion correction	-0.021607941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20573	18.77568	-0.43005
y	9.41790	-9.85290	-0.43500
z	2.66643	-2.86871	-0.20227
μ [Debye]			1.63759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49590902	Eh
Final Single Point Energy	-1174.51751696
CPCM Dielectric	-0.02486735	Eh
Nuclear Repulsion	1748.94950522	Eh
Dispersion correction	-0.021607941	Eh

Report data

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