methiozolin_CONF82_water

Title:	methiozolin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374850
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_CONF82_water
S	2.095581	-0.841364	2.088306
F	-3.082043	-1.783362	0.753238
F	-0.565677	-0.353858	-2.927006
O	-0.597858	2.573392	1.850620
O	-2.335306	1.382842	-1.092302
N	0.390786	1.626828	2.037419
C	-0.943345	2.614326	0.444841
C	0.331954	2.118408	-0.223794
C	-2.091147	1.610471	0.278537
C	0.911266	1.330021	0.907225
C	-1.341906	4.025000	0.081600
C	1.910488	0.291999	0.797410
C	2.758493	0.012070	-0.248909
C	-2.862581	0.103259	-1.388394
C	-1.873043	-0.997427	-1.097002
C	3.557266	-1.133043	0.025015
C	2.864752	0.768249	-1.535037
C	3.307990	-1.689738	1.241139
C	-1.986910	-1.863364	-0.017234
C	-0.720477	-1.150736	-1.858476
C	-1.026210	-2.797205	0.318913
C	0.272527	-2.064251	-1.574350
C	0.111914	-2.884231	-0.466665
H	1.003681	2.936481	-0.502228
H	0.152017	1.529068	-1.118735
H	-2.992240	1.994529	0.773162
H	-1.812253	0.682807	0.789639
H	-2.201281	4.355508	0.666585
H	-0.518804	4.720284	0.247870
H	-1.617561	4.080181	-0.971322
H	-3.112568	0.115345	-2.449353
H	-3.796885	-0.071480	-0.848087
H	4.292916	-1.517941	-0.667616
H	2.015054	0.570016	-2.190292
H	2.915914	1.845336	-1.381847
H	3.763405	0.470061	-2.073203
H	3.779662	-2.556827	1.678870
H	-1.164678	-3.435212	1.181178
H	1.152210	-2.130865	-2.200116
H	0.882294	-3.599635	-0.214404

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	1.727768
S1	C18	1.705100
F2	C19	1.341396
F3	C20	1.341914
O4	C7	1.448189
O4	N6	1.381410
O5	C9	1.410896
O5	C14	1.415282
N6	C10	1.279192
C7	C9	1.533894
C7	C11	1.510230
C7	C8	1.522956
C8	H25	1.086563
C8	C10	1.495447
C8	H24	1.094526
C9	H27	1.095248
C9	H26	1.097325
C10	C12	1.444989
C11	H29	1.090212
C11	H30	1.089805
C11	H28	1.090857
C12	C13	1.375593
C13	C16	1.422799
C13	C17	1.495735
C14	H32	1.093339
C14	C15	1.508511
C14	H31	1.090080
C15	C20	1.389876
C15	C19	1.388781
C16	C18	1.360517
C16	H33	1.081233
C17	H35	1.089129
C17	H34	1.091165
C17	H36	1.089090
C18	H37	1.079781
C19	C21	1.381303
C20	C22	1.378874
C21	C23	1.385652
C21	H38	1.081539
C22	C23	1.387490
C22	H39	1.081602
C23	H40	1.081168

Solvation input


CPCM Dielectric	-0.03117901Eh
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	-1461.18407441	Eh
Nuclear Repulsion	2251.32553852	Eh
Electronic Energy	-3712.50961292	Eh
One Electron Energy	-6480.45803314	Eh
Two Electron Energy	2767.94842022	Eh
Potential Energy	-2917.31405423	Eh
Kinetic Energy	1456.12997983	Eh
Virial Ratio	2.00347091
Dispersion correction	-0.026098571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95790	-4.94947	1.00843
y	11.10448	-12.30097	-1.19650
z	-6.94500	5.00349	-1.94151
μ [Debye]			6.33820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18407441	Eh
Final Single Point Energy	-1461.21017298
CPCM Dielectric	-0.03117901	Eh
Nuclear Repulsion	2251.32553852	Eh
Dispersion correction	-0.026098571	Eh

Report data

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