methiozolin_CONF63_water

Title:	methiozolin_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374855
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_CONF63_water
S	3.676811	2.496103	-0.805082
F	-4.709614	0.138373	-1.272177
F	-1.478314	-3.240983	-1.103870
O	0.496295	0.264396	2.134756
O	-1.586917	0.396045	-0.812098
N	1.850492	0.362943	1.954804
C	-0.218120	0.932654	1.062980
C	0.880660	1.676640	0.302613
C	-0.838662	-0.185783	0.230779
C	2.106671	1.118596	0.956335
C	-1.257146	1.849025	1.676830
C	3.452620	1.417263	0.528416
C	4.660189	0.971766	1.020675
C	-2.033392	-0.529835	-1.780359
C	-3.046631	-1.504358	-1.237806
C	5.750446	1.521112	0.295430
C	4.843076	0.033794	2.167032
C	5.372017	2.355691	-0.711434
C	-4.359141	-1.123212	-0.989170
C	-2.736259	-2.817425	-0.912435
C	-5.318844	-1.972320	-0.478873
C	-3.653109	-3.712746	-0.396567
C	-4.951193	-3.276864	-0.183667
H	0.827861	2.760226	0.440472
H	0.857971	1.483187	-0.771432
H	-1.472449	-0.805425	0.878372
H	-0.042258	-0.826261	-0.172783
H	-0.782697	2.581110	2.330630
H	-1.791217	2.397461	0.901881
H	-1.990156	1.288443	2.259086
H	-1.186867	-1.071412	-2.212612
H	-2.476325	0.057393	-2.584644
H	6.782757	1.294107	0.523077
H	4.453302	0.450322	3.096220
H	4.328156	-0.912765	2.002658
H	5.899887	-0.180140	2.314577
H	6.005222	2.892475	-1.401343
H	-6.328868	-1.621172	-0.315866
H	-3.355279	-4.726253	-0.164509
H	-5.685613	-3.960606	0.218841

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	C18	1.703587
S1	C12	1.729848
F2	C19	1.339597
F3	C20	1.341072
O4	N6	1.369651
O4	C7	1.451090
O5	C9	1.409256
O5	C14	1.412134
N6	C10	1.278116
C7	C8	1.529376
C7	C9	1.525953
C7	C11	1.515296
C8	C10	1.497287
C8	H24	1.093596
C8	H25	1.091564
C9	H26	1.097734
C9	H27	1.098787
C10	C12	1.443570
C11	H28	1.090186
C11	H29	1.089293
C11	H30	1.091136
C12	C13	1.378045
C13	C17	1.492439
C13	C16	1.420008
C14	H31	1.093962
C14	H32	1.089909
C14	C15	1.506888
C15	C20	1.387927
C15	C19	1.389163
C16	H33	1.081212
C16	C18	1.361435
C17	H35	1.090016
C17	H36	1.088295
C17	H34	1.090325
C18	H37	1.079379
C19	C21	1.379281
C20	C22	1.381424
C21	C23	1.387137
C21	H38	1.081677
C22	C23	1.385764
C22	H39	1.081550
C23	H40	1.081151

Solvation input


CPCM Dielectric	-0.02831737Eh
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	-1461.18541833	Eh
Nuclear Repulsion	2034.08570343	Eh
Electronic Energy	-3495.27112175	Eh
One Electron Energy	-6046.39788907	Eh
Two Electron Energy	2551.12676732	Eh
Potential Energy	-2917.32450748	Eh
Kinetic Energy	1456.13908916	Eh
Virial Ratio	2.00346555
Dispersion correction	-0.018766242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55272	-9.77181	-0.21909
y	3.89474	-4.12855	-0.23382
z	8.99254	-10.02020	-1.02766
μ [Debye]			2.73614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18541833	Eh
Final Single Point Energy	-1461.20418457
CPCM Dielectric	-0.02831737	Eh
Nuclear Repulsion	2034.08570343	Eh
Dispersion correction	-0.018766242	Eh

Report data

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