simeconazole_CONF11_water

Title:	simeconazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206630
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_CONF11_water
Si	-2.464631	0.445650	-0.216403
F	1.070152	-5.306819	0.396671
O	0.082998	0.740430	1.497924
N	1.769296	2.296035	-0.372513
N	1.312604	3.109199	0.587391
N	1.793597	4.281879	-1.257110
C	-0.671688	0.690351	-0.798771
C	0.416833	0.290107	0.202651
C	1.797934	0.861263	-0.198101
C	-3.527281	0.579816	-1.770472
C	-2.969582	1.836476	0.953461
C	-2.778569	-1.228896	0.584584
C	0.580582	-1.220561	0.270995
C	0.781192	-1.956572	-0.895813
C	0.567891	-1.903252	1.483178
C	0.949502	-3.331809	-0.866134
C	0.729291	-3.281471	1.533845
C	2.036815	3.008025	-1.464080
C	0.914940	-3.972784	0.356006
C	1.346992	4.284219	0.009396
H	-0.591966	1.757564	-1.040445
H	-0.526756	0.178559	-1.753630
H	2.130713	0.438200	-1.143437
H	2.538623	0.604459	0.560293
H	-4.590985	0.509404	-1.532404
H	-3.299453	-0.214584	-2.484565
H	-3.371958	1.531937	-2.282913
H	-2.524580	1.732290	1.943087
H	-4.053899	1.860025	1.082762
H	-2.671031	2.811010	0.559987
H	-3.848853	-1.362307	0.760630
H	-2.274197	-1.331019	1.545465
H	-2.447163	-2.052022	-0.050959
H	0.171549	1.705847	1.510770
H	0.810523	-1.465214	-1.860122
H	0.422234	-1.372026	2.411858
H	1.103677	-3.890783	-1.779565
H	0.708839	-3.805011	2.480720
H	2.409358	2.565306	-2.373934
H	1.037795	5.177744	0.528355

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	1.900967
Si1	C10	1.887420
Si1	C11	1.886254
Si1	C12	1.882616
F2	C19	1.343649
O3	C8	1.411371
O3	H34	0.969555
N4	C9	1.445618
N4	N5	1.338364
N4	C18	1.330419
N5	C20	1.309936
N6	C20	1.342944
N6	C18	1.313277
C7	C8	1.532292
C7	H21	1.097135
C7	H22	1.093020
C8	C9	1.547340
C8	C13	1.521053
C9	H24	1.090747
C9	H23	1.087835
C10	H27	1.092362
C10	H25	1.092291
C10	H26	1.092202
C11	H30	1.092553
C11	H29	1.092253
C11	H28	1.090065
C12	H31	1.092840
C12	H33	1.091458
C12	H32	1.090006
C13	C14	1.394058
C13	C15	1.391264
C14	C16	1.385816
C14	H35	1.082675
C15	C17	1.388562
C15	H36	1.079752
C16	C19	1.380460
C16	H37	1.081933
C17	C19	1.378290
C17	H38	1.082167
C18	H39	1.078250
C20	H40	1.078568

Solvation input


CPCM Dielectric	-0.02737881Eh
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	-1174.48814391	Eh
Nuclear Repulsion	1754.33358945	Eh
Electronic Energy	-2928.82173336	Eh
One Electron Energy	-5093.14288861	Eh
Two Electron Energy	2164.32115525	Eh
Potential Energy	-2344.54039752	Eh
Kinetic Energy	1170.05225361	Eh
Virial Ratio	2.00379119
Dispersion correction	-0.021509343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.75542	19.15571	0.40029
y	9.97513	-10.20194	-0.22681
z	-3.11806	2.07501	-1.04305
μ [Debye]			2.89768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48814391	Eh
Final Single Point Energy	-1174.50965326
CPCM Dielectric	-0.02737881	Eh
Nuclear Repulsion	1754.33358945	Eh
Dispersion correction	-0.021509343	Eh

Report data

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