simeconazole_CONF20_water

Title:	simeconazole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206620
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_CONF20_water
Si	-3.448188	0.786295	-0.244472
F	3.235068	-3.994801	0.096853
O	-0.719923	0.688678	1.560162
N	1.256273	1.692117	-0.448503
N	1.649877	2.110850	0.759407
N	3.420281	1.841359	-0.585018
C	-1.926835	-0.357963	-0.180754
C	-0.563019	0.179737	0.255312
C	-0.116579	1.314160	-0.688875
C	-3.352147	2.005145	-1.681789
C	-3.743302	1.733911	1.352960
C	-4.900853	-0.374108	-0.555710
C	0.471580	-0.944758	0.224143
C	0.854999	-1.517437	-0.988688
C	1.046738	-1.434646	1.391073
C	1.784556	-2.542999	-1.043639
C	1.978729	-2.464742	1.358608
C	2.320945	1.519349	-1.227106
C	2.332986	-2.999484	0.139107
C	2.950461	2.186327	0.625294
H	-1.836076	-0.817624	-1.170099
H	-2.188344	-1.183554	0.490648
H	-0.750123	2.188922	-0.542007
H	-0.197046	1.024452	-1.734902
H	-2.660825	2.829961	-1.501802
H	-4.334270	2.449791	-1.859697
H	-3.047598	1.516238	-2.609410
H	-2.972498	2.483421	1.534008
H	-3.770569	1.072921	2.220524
H	-4.703045	2.254323	1.308328
H	-4.774757	-0.938009	-1.482338
H	-5.839004	0.178793	-0.636933
H	-5.019094	-1.098738	0.252674
H	0.074263	1.196283	1.786733
H	0.425071	-1.172967	-1.921322
H	0.772190	-1.023936	2.352412
H	2.074648	-2.978380	-1.990608
H	2.418745	-2.840179	2.273098
H	2.251284	1.181939	-2.248841
H	3.583160	2.512009	1.435667

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	1.904705
Si1	C10	1.886982
Si1	C12	1.885110
Si1	C11	1.880653
F2	C19	1.343947
O3	C8	1.409352
O3	H34	0.969396
N4	C9	1.444075
N4	N5	1.337650
N4	C18	1.330262
N5	C20	1.309657
N6	C20	1.343350
N6	C18	1.313205
C7	C8	1.529467
C7	H22	1.095796
C7	H21	1.094682
C8	C9	1.541984
C8	C13	1.528351
C9	H23	1.090026
C9	H24	1.088383
C10	H26	1.092670
C10	H27	1.091907
C10	H25	1.091166
C11	H30	1.092670
C11	H29	1.091017
C11	H28	1.090267
C12	H33	1.092041
C12	H31	1.092027
C12	H32	1.091982
C13	C14	1.394966
C13	C15	1.390152
C14	C16	1.385234
C14	H35	1.083192
C15	C17	1.389518
C15	H36	1.080848
C16	C19	1.381319
C16	H37	1.081878
C17	C19	1.377908
C17	H38	1.082062
C18	H39	1.078258
C20	H40	1.078462

Solvation input


CPCM Dielectric	-0.02968778Eh
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	-1174.48762546	Eh
Nuclear Repulsion	1753.61554102	Eh
Electronic Energy	-2928.10316649	Eh
One Electron Energy	-5091.71731473	Eh
Two Electron Energy	2163.61414824	Eh
Potential Energy	-2344.54253490	Eh
Kinetic Energy	1170.05490944	Eh
Virial Ratio	2.00378847
Dispersion correction	-0.021239242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.42323	30.13545	-1.28778
y	11.94081	-11.66135	0.27945
z	-3.83397	2.48561	-1.34837
μ [Debye]			4.79219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48762546	Eh
Final Single Point Energy	-1174.5088647
CPCM Dielectric	-0.02968778	Eh
Nuclear Repulsion	1753.61554102	Eh
Dispersion correction	-0.021239242	Eh

Report data

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