methiozolin_CONF195_water

Title:	methiozolin_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374896
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF195_water
S	2.503827	0.873327	-1.203535
F	-1.086659	0.031382	-2.490762
F	-2.075763	-2.701354	1.176822
O	-0.612676	2.368021	2.233753
O	-2.051944	0.571554	0.728462
N	0.424432	1.482724	2.058893
C	-1.148045	2.769296	0.943484
C	-0.015666	2.413991	-0.015733
C	-2.394338	1.936650	0.672435
C	0.752682	1.444724	0.824575
C	-1.489356	4.241998	0.991551
C	1.758675	0.538065	0.319513
C	2.226653	-0.637633	0.861456
C	-2.678704	-0.300989	-0.189046
C	-1.645103	-1.292134	-0.642112
C	3.206596	-1.239652	0.025276
C	1.762604	-1.252230	2.140696
C	3.457088	-0.537225	-1.113109
C	-0.847326	-1.065494	-1.756226
C	-1.347110	-2.438005	0.082055
C	0.173534	-1.906028	-2.149496
C	-0.340913	-3.318500	-0.263021
C	0.419830	-3.038931	-1.388318
H	0.606447	3.281395	-0.259540
H	-0.366346	1.991825	-0.956531
H	-2.785809	2.213568	-0.313520
H	-3.171735	2.173959	1.410047
H	-1.874932	4.566886	0.024875
H	-2.251506	4.452941	1.742540
H	-0.606145	4.839685	1.217012
H	-3.077721	0.245496	-1.047374
H	-3.526910	-0.809958	0.276759
H	3.695809	-2.172989	0.267352
H	2.062350	-2.298296	2.190195
H	2.186094	-0.747631	3.010253
H	0.678213	-1.203707	2.241933
H	4.151308	-0.781208	-1.902905
H	0.764752	-1.678412	-3.025668
H	-0.153541	-4.198581	0.337094
H	1.217481	-3.710808	-1.673567

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.728389
S1	C18	1.704858
F2	C19	1.341626
F3	C20	1.341194
O4	C7	1.453422
O4	N6	1.374744
O5	C9	1.408496
O5	C14	1.412792
N6	C10	1.277784
C7	C9	1.523159
C7	C11	1.512500
C7	C8	1.525982
C8	H24	1.094923
C8	C10	1.495311
C8	H25	1.089175
C9	H26	1.096376
C9	H27	1.097603
C10	C12	1.445386
C11	H29	1.090575
C11	H30	1.090011
C11	H28	1.090268
C12	C13	1.376580
C13	C16	1.421940
C13	C17	1.493160
C14	H32	1.093379
C14	H31	1.092972
C14	C15	1.501988
C15	C19	1.388907
C15	C20	1.387890
C16	H33	1.081225
C16	C18	1.360908
C17	H34	1.089290
C17	H36	1.090187
C17	H35	1.090914
C18	H37	1.079466
C19	C21	1.379606
C20	C22	1.380863
C21	H38	1.081215
C21	C23	1.386911
C22	H39	1.081568
C22	C23	1.386788
C23	H40	1.081218

Solvation input


CPCM Dielectric	-0.03552627Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18262417	Eh
Nuclear Repulsion	2265.56410059	Eh
Electronic Energy	-3726.74672475	Eh
One Electron Energy	-6510.32020058	Eh
Two Electron Energy	2783.57347583	Eh
Potential Energy	-2917.32894926	Eh
Kinetic Energy	1456.14632510	Eh
Virial Ratio	2.00345865
Dispersion correction	-0.025987983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38333	-0.32716	0.05617
y	7.98810	-8.30302	-0.31492
z	4.27764	-6.71974	-2.44210
μ [Debye]			6.26035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18262417	Eh
Final Single Point Energy	-1461.20861215
CPCM Dielectric	-0.03552627	Eh
Nuclear Repulsion	2265.56410059	Eh
Dispersion correction	-0.025987983	Eh

Report data

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