simeconazole_CONF58_water

Title:	simeconazole_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206596
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_CONF58_water
Si	-2.477065	0.336700	0.227458
F	0.524713	-5.201637	-0.741701
O	0.568646	0.599662	1.553513
N	1.915316	2.350396	-0.265776
N	1.434462	3.279192	-1.098457
N	2.327807	4.245693	0.719233
C	-0.797038	0.964761	-0.413101
C	0.482302	0.357176	0.166438
C	1.753173	0.936644	-0.502629
C	-2.619789	0.494862	2.099383
C	-2.835115	-1.439393	-0.286038
C	-3.753449	1.463853	-0.581963
C	0.512351	-1.144697	-0.056018
C	0.464434	-1.652341	-1.353640
C	0.575033	-2.043651	1.003149
C	0.468907	-3.015992	-1.596318
C	0.578296	-3.414783	0.779628
C	2.433827	2.941691	0.811202
C	0.523311	-3.876690	-0.517944
C	1.709372	4.390933	-0.466562
H	-0.786219	2.050762	-0.257954
H	-0.801849	0.844130	-1.500781
H	1.738406	0.780739	-1.579278
H	2.634464	0.429713	-0.108815
H	-2.381146	1.503203	2.444919
H	-1.965612	-0.201059	2.625549
H	-3.643162	0.282556	2.417150
H	-3.871035	-1.693899	-0.047843
H	-2.196595	-2.163148	0.221965
H	-2.705164	-1.581896	-1.360217
H	-4.768314	1.199390	-0.277712
H	-3.712936	1.397903	-1.671358
H	-3.595418	2.510443	-0.313242
H	0.122073	1.426962	1.758764
H	0.408261	-0.985679	-2.204941
H	0.610763	-1.690947	2.023255
H	0.426611	-3.398552	-2.607417
H	0.621952	-4.108362	1.609070
H	2.894022	2.393970	1.617786
H	1.454471	5.352407	-0.883820

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	1.904539
Si1	C12	1.885416
Si1	C10	1.884009
Si1	C11	1.883185
F2	C19	1.343709
O3	C8	1.410756
O3	H34	0.962279
N4	C9	1.442596
N4	N5	1.336877
N4	C18	1.333554
N5	C20	1.307989
N6	C20	1.345238
N6	C18	1.311533
C7	C8	1.530273
C7	H21	1.097081
C7	H22	1.094360
C8	C9	1.548724
C8	C13	1.518556
C9	H24	1.090295
C9	H23	1.087979
C10	H27	1.092402
C10	H25	1.092290
C10	H26	1.090461
C11	H28	1.092996
C11	H30	1.091355
C11	H29	1.090686
C12	H32	1.092141
C12	H33	1.092033
C12	H31	1.091998
C13	C14	1.394210
C13	C15	1.390641
C14	C16	1.385084
C14	H35	1.082731
C15	C17	1.389235
C15	H36	1.079950
C16	C19	1.380815
C16	H37	1.081879
C17	C19	1.378432
C17	H38	1.082096
C18	H39	1.078126
C20	H40	1.078662

Solvation input


CPCM Dielectric	-0.02853804Eh
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	-1174.48740920	Eh
Nuclear Repulsion	1753.54898206	Eh
Electronic Energy	-2928.03639126	Eh
One Electron Energy	-5091.21378968	Eh
Two Electron Energy	2163.17739843	Eh
Potential Energy	-2344.54346812	Eh
Kinetic Energy	1170.05605891	Eh
Virial Ratio	2.00378730
Dispersion correction	-0.021907839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.81501	18.34026	-0.47475
y	8.79588	-9.27667	-0.48079
z	2.53834	-2.72538	-0.18703
μ [Debye]			1.78203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.4874092	Eh
Final Single Point Energy	-1174.50931704
CPCM Dielectric	-0.02853804	Eh
Nuclear Repulsion	1753.54898206	Eh
Dispersion correction	-0.021907839	Eh

Report data

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