simeconazole_CONF15_gas

Title:	simeconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434213
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF15_gas
Si	-2.466333	0.408827	0.046975
F	0.637565	-5.259137	-0.543697
O	0.369988	0.541936	1.646796
N	1.888459	2.313461	-0.187446
N	1.633485	2.968492	0.949785
N	2.052782	4.421366	-0.696916
C	-0.711752	0.942102	-0.477663
C	0.473680	0.313107	0.267725
C	1.824708	0.871455	-0.244518
C	-2.813501	0.807018	1.853385
C	-2.799442	-1.415761	-0.285966
C	-3.628965	1.433727	-1.034587
C	0.524479	-1.191389	0.057128
C	0.509229	-1.728552	-1.227917
C	0.596409	-2.067609	1.134495
C	0.549591	-3.095719	-1.442732
C	0.631642	-3.441116	0.938831
C	2.131021	3.198085	-1.160230
C	0.605837	-3.936405	-0.348102
C	1.741660	4.228941	0.596708
H	-0.678803	2.031746	-0.358166
H	-0.622857	0.774071	-1.556614
H	1.990942	0.585112	-1.282496
H	2.636068	0.449802	0.352507
H	-3.866155	0.637295	2.087107
H	-2.593269	1.850327	2.084928
H	-2.217118	0.191533	2.524632
H	-2.579958	-1.686278	-1.319754
H	-3.852786	-1.642995	-0.108308
H	-2.210021	-2.073412	0.352864
H	-3.490850	2.504938	-0.877765
H	-4.673490	1.207798	-0.813098
H	-3.475762	1.237713	-2.097303
H	0.580627	1.472096	1.817529
H	0.450417	-1.078905	-2.092841
H	0.614524	-1.680245	2.142211
H	0.531224	-3.503939	-2.444182
H	0.678603	-4.118840	1.780773
H	2.361299	2.910568	-2.174640
H	1.592699	5.032701	1.300318

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	C11	1.884392
Si1	C7	1.907402
Si1	C10	1.882073
Si1	C12	1.889950
F2	C19	1.337492
O3	C8	1.401767
O3	H34	0.968874
N4	N5	1.336926
N4	C18	1.337051
N4	C9	1.444542
N5	C20	1.313429
N6	C18	1.310419
N6	C20	1.344354
C7	H21	1.096672
C7	H22	1.095569
C7	C8	1.535085
C8	C13	1.520013
C8	C9	1.549007
C9	H23	1.089506
C9	H24	1.092033
C10	H25	1.091564
C10	H26	1.091150
C10	H27	1.088608
C11	H28	1.090903
C11	H29	1.092122
C11	H30	1.089966
C12	H32	1.091391
C12	H33	1.091448
C12	H31	1.091404
C13	C15	1.390559
C13	C14	1.392881
C14	H35	1.083325
C14	C16	1.384529
C15	C17	1.387821
C15	H36	1.079755
C16	C19	1.381351
C16	H37	1.081611
C17	H38	1.081842
C17	C19	1.379193
C18	H39	1.079223
C20	H40	1.078558

Total SCF energy

	Value	Units
Total Energy	-1174.47674951	Eh
Nuclear Repulsion	1753.99906670	Eh
Electronic Energy	-2928.47581621	Eh
One Electron Energy	-5092.40192643	Eh
Two Electron Energy	2163.92611022	Eh
Potential Energy	-2344.51487011	Eh
Kinetic Energy	1170.03812060	Eh
Virial Ratio	2.00379358
Dispersion correction	-0.021611312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.28641	18.43855	0.15214
y	9.68119	-9.74423	-0.06304
z	-0.17924	-0.37887	-0.55811
μ [Debye]			1.47908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.47674951	Eh
Final Single Point Energy	-1174.49836082
Nuclear Repulsion	1753.9990667	Eh
Dispersion correction	-0.021611312	Eh

Report data

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