simeconazole_CONF70_water

Title:	simeconazole_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206590
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_CONF70_water
Si	-3.125735	-0.115069	0.009576
F	1.965447	-4.046930	0.036897
O	-0.489637	1.555193	1.181275
N	1.836656	2.058805	-0.464140
N	2.161721	2.954890	0.472064
N	3.892408	1.585049	0.066272
C	-1.809894	1.035162	-0.771077
C	-0.418433	1.050984	-0.132284
C	0.498244	1.952922	-0.990849
C	-4.623504	0.946427	0.435075
C	-2.576994	-1.019044	1.567766
C	-3.621682	-1.400140	-1.277673
C	0.201369	-0.330824	-0.059055
C	0.117970	-1.191044	-1.151236
C	0.914552	-0.751621	1.059252
C	0.707697	-2.445714	-1.130610
C	1.510806	-2.003889	1.100410
C	2.870313	1.244602	-0.680961
C	1.393483	-2.831470	0.003263
C	3.397066	2.632060	0.752704
H	-2.200587	2.059739	-0.751676
H	-1.738766	0.791874	-1.835336
H	0.082296	2.958942	-1.060138
H	0.563403	1.560851	-2.004949
H	-5.439374	0.340817	0.835653
H	-5.009109	1.473879	-0.439951
H	-4.377875	1.699866	1.186802
H	-1.810381	-1.766965	1.364468
H	-3.435187	-1.539199	2.000836
H	-2.186155	-0.342197	2.327096
H	-3.949561	-0.934270	-2.209371
H	-4.442367	-2.026085	-0.920512
H	-2.789724	-2.064787	-1.520957
H	-0.814471	2.461519	1.140489
H	-0.410594	-0.894848	-2.047951
H	1.010784	-0.109157	1.922121
H	0.632938	-3.107215	-1.983411
H	2.058448	-2.326525	1.976031
H	2.844514	0.440847	-1.399870
H	3.972919	3.183880	1.479094

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	1.914129
Si1	C12	1.885307
Si1	C10	1.884446
Si1	C11	1.883147
F2	C19	1.343733
O3	C8	1.408806
O3	H34	0.963643
N4	C9	1.442214
N4	N5	1.336081
N4	C18	1.333561
N5	C20	1.307308
N6	C20	1.346397
N6	C18	1.311083
C7	C8	1.531166
C7	H21	1.096711
C7	H22	1.094027
C8	C9	1.546261
C8	C13	1.516216
C9	H23	1.090821
C9	H24	1.089203
C10	H27	1.092290
C10	H25	1.092186
C10	H26	1.092047
C11	H29	1.092980
C11	H28	1.090143
C11	H30	1.089706
C12	H33	1.092290
C12	H32	1.092197
C12	H31	1.092063
C13	C14	1.392765
C13	C15	1.391514
C14	C16	1.386506
C14	H35	1.082224
C15	C17	1.387583
C15	H36	1.080076
C16	C19	1.380137
C16	H37	1.081870
C17	C19	1.379270
C17	H38	1.081997
C18	H39	1.078665
C20	H40	1.078775

Solvation input


CPCM Dielectric	-0.03369652Eh
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	-1174.48551972	Eh
Nuclear Repulsion	1781.33717797	Eh
Electronic Energy	-2955.82269769	Eh
One Electron Energy	-5147.20534011	Eh
Two Electron Energy	2191.38264242	Eh
Potential Energy	-2344.54924564	Eh
Kinetic Energy	1170.06372593	Eh
Virial Ratio	2.00377911
Dispersion correction	-0.022789063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.79246	25.78490	-2.00755
y	5.45839	-4.86993	0.58846
z	-2.05895	0.45332	-1.60562
μ [Debye]			6.70311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48551972	Eh
Final Single Point Energy	-1174.50830878
CPCM Dielectric	-0.03369652	Eh
Nuclear Repulsion	1781.33717797	Eh
Dispersion correction	-0.022789063	Eh

Report data

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