simeconazole_CONF8_water

Title:	simeconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206588
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_CONF8_water
Si	-3.450466	0.615036	-0.065238
F	3.272606	-3.976946	0.267277
O	-0.756301	0.762561	1.303451
N	1.264497	1.742430	-0.632829
N	1.526867	2.312782	0.548389
N	3.413187	2.068812	-0.633007
C	-1.873118	-0.383306	-0.440142
C	-0.533524	0.183155	0.036767
C	-0.059855	1.263486	-0.954558
C	-4.780654	-0.155620	-1.159384
C	-3.320876	2.448649	-0.477429
C	-3.972684	0.407226	1.731597
C	0.512093	-0.926328	0.112812
C	1.043834	-1.344871	1.327049
C	0.936117	-1.570876	-1.049461
C	1.974828	-2.374591	1.388849
C	1.865124	-2.597643	-1.009749
C	2.396523	1.590958	-1.313873
C	2.371307	-2.981412	0.216952
C	2.823740	2.490479	0.497584
H	-1.824371	-0.585588	-1.514158
H	-2.032851	-1.362243	0.024735
H	-0.750117	2.106274	-0.952896
H	-0.025633	0.878061	-1.971276
H	-4.878161	-1.227902	-0.974784
H	-4.553340	-0.028836	-2.220071
H	-5.759399	0.294254	-0.979607
H	-3.018166	2.621965	-1.511928
H	-2.617756	2.972435	0.171902
H	-4.295183	2.925946	-0.346357
H	-4.971475	0.818815	1.893113
H	-3.294716	0.911174	2.420243
H	-4.007198	-0.646490	2.016625
H	0.003471	1.321236	1.529854
H	0.734082	-0.879211	2.251927
H	0.536334	-1.285153	-2.014592
H	2.380915	-2.695514	2.339121
H	2.185553	-3.090425	-1.918004
H	2.434850	1.147813	-2.296041
H	3.362352	2.948532	1.311967

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	1.904013
Si1	C10	1.886920
Si1	C11	1.883834
Si1	C12	1.882688
F2	C19	1.343860
O3	C8	1.410613
O3	H34	0.969861
N4	C9	1.444578
N4	N5	1.337690
N4	C18	1.329755
N5	C20	1.309976
N6	C20	1.342940
N6	C18	1.313594
C7	C8	1.530631
C7	H22	1.095419
C7	H21	1.093986
C8	C9	1.540845
C8	C13	1.526450
C9	H23	1.089383
C9	H24	1.087860
C10	H25	1.092416
C10	H26	1.092155
C10	H27	1.092084
C11	H30	1.092825
C11	H28	1.091723
C11	H29	1.091036
C12	H31	1.092280
C12	H33	1.092131
C12	H32	1.089880
C13	C15	1.395033
C13	C14	1.390071
C14	C16	1.389566
C14	H35	1.080826
C15	C17	1.385237
C15	H36	1.083024
C16	C19	1.377959
C16	H37	1.082088
C17	C19	1.381411
C17	H38	1.081867
C18	H39	1.078193
C20	H40	1.078487

Solvation input


CPCM Dielectric	-0.02917511Eh
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	-1174.48818058	Eh
Nuclear Repulsion	1750.95497073	Eh
Electronic Energy	-2925.44315130	Eh
One Electron Energy	-5086.46908173	Eh
Two Electron Energy	2161.02593042	Eh
Potential Energy	-2344.54723322	Eh
Kinetic Energy	1170.05905264	Eh
Virial Ratio	2.00378539
Dispersion correction	-0.020968282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.44747	30.29059	-1.15688
y	10.43155	-10.30217	0.12938
z	-2.68773	1.26302	-1.42471
μ [Debye]			4.67642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48818058	Eh
Final Single Point Energy	-1174.50914886
CPCM Dielectric	-0.02917511	Eh
Nuclear Repulsion	1750.95497073	Eh
Dispersion correction	-0.020968282	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License