simeconazole_CONF48_water

Title:	simeconazole_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434169
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_CONF48_water
Si	-3.158965	-0.117818	-0.045619
F	2.125241	-4.076056	0.432159
O	-0.554045	1.514934	0.946774
N	1.774539	2.064150	-0.598730
N	1.954999	3.133513	0.180578
N	3.795109	1.849491	0.178495
C	-1.764709	0.753124	-1.002814
C	-0.407366	0.901041	-0.311562
C	0.499924	1.774556	-1.207880
C	-4.606356	-0.193517	-1.252195
C	-3.694641	0.870219	1.466953
C	-2.702577	-1.868475	0.475478
C	0.265455	-0.441084	-0.087726
C	0.402184	-1.335321	-1.148021
C	0.796275	-0.798713	1.147048
C	1.026747	-2.561043	-0.985352
C	1.424048	-2.023938	1.331327
C	2.871735	1.306354	-0.577578
C	1.523800	-2.886432	0.261074
C	3.175701	2.961918	0.615291
H	-2.134815	1.754199	-1.260632
H	-1.649445	0.246052	-1.965082
H	0.011306	2.725502	-1.420027
H	0.676739	1.281885	-2.163397
H	-5.483567	-0.656458	-0.795173
H	-4.358950	-0.773585	-2.143844
H	-4.902011	0.803834	-1.585193
H	-4.623608	0.464873	1.874810
H	-3.881656	1.917805	1.221484
H	-2.951015	0.844250	2.263580
H	-3.571596	-2.369488	0.909373
H	-1.907795	-1.886164	1.222229
H	-2.368299	-2.470306	-0.371287
H	-1.077432	2.316434	0.836866
H	0.017744	-1.089208	-2.129857
H	0.724833	-0.129247	1.991431
H	1.121926	-3.248939	-1.815043
H	1.829351	-2.296782	2.296847
H	2.964019	0.390067	-1.138940
H	3.644716	3.676320	1.273592

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	1.902291
Si1	C12	1.882719
Si1	C10	1.885868
Si1	C11	1.884420
F2	C19	1.343952
O3	H34	0.963543
O3	C8	1.407760
N4	C18	1.333620
N4	C9	1.442072
N4	N5	1.335449
N5	C20	1.307109
N6	C18	1.311207
N6	C20	1.346087
C7	C8	1.530388
C7	H21	1.097998
C7	H22	1.093786
C8	C9	1.545830
C8	C13	1.517923
C9	H24	1.089496
C9	H23	1.089978
C10	H26	1.092120
C10	H25	1.092100
C10	H27	1.092249
C11	H30	1.090077
C11	H29	1.092093
C11	H28	1.092535
C12	H32	1.090701
C12	H31	1.092919
C12	H33	1.091308
C13	C14	1.393765
C13	C15	1.390804
C14	H35	1.082759
C14	C16	1.385256
C15	H36	1.079940
C15	C17	1.388969
C16	C19	1.380767
C16	H37	1.081964
C17	C19	1.378147
C17	H38	1.082101
C18	H39	1.078529
C20	H40	1.078752

Solvation input


CPCM Dielectric	-0.03402267Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.48780527	Eh
Nuclear Repulsion	1772.41231193	Eh
Electronic Energy	-2946.90011720	Eh
One Electron Energy	-5129.30250239	Eh
Two Electron Energy	2182.40238519	Eh
Potential Energy	-2344.55449922	Eh
Kinetic Energy	1170.06669395	Eh
Virial Ratio	2.00377851
Dispersion correction	-0.022385346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.29863	26.22355	-2.07507
y	5.18118	-5.02757	0.15361
z	-3.13289	1.41321	-1.71968
μ [Debye]			6.86136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48780527	Eh
Final Single Point Energy	-1174.51019062
CPCM Dielectric	-0.03402267	Eh
Nuclear Repulsion	1772.41231193	Eh
Dispersion correction	-0.022385346	Eh

Report data

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