methiozolin_CONF149_water

Title:	methiozolin_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374912
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_CONF149_water
S	3.580538	2.560343	-0.660751
F	-4.710168	-0.339706	-1.032679
F	-0.724475	-2.790383	-1.043218
O	-0.079090	0.474960	1.791405
O	-1.025698	0.235720	-0.837269
N	1.252231	0.287629	1.555423
C	-0.588110	1.620344	1.054267
C	0.653680	2.184428	0.357276
C	-1.638663	1.098185	0.092058
C	1.694410	1.193100	0.769207
C	-1.203766	2.592463	2.040954
C	3.075158	1.249815	0.347537
C	4.121195	0.395765	0.621642
C	-1.932705	-0.375268	-1.729539
C	-2.680105	-1.510356	-1.080287
C	5.322416	0.831486	0.001248
C	4.043502	-0.841490	1.453871
C	5.181353	1.979625	-0.716514
C	-4.023222	-1.453211	-0.738022
C	-2.026008	-2.688213	-0.739993
C	-4.693310	-2.485011	-0.108188
C	-2.642981	-3.754345	-0.120594
C	-3.989170	-3.638993	0.196087
H	0.902418	3.186899	0.714751
H	0.550840	2.245579	-0.727886
H	-2.116014	1.945576	-0.416593
H	-2.419012	0.583054	0.668331
H	-1.574038	3.474584	1.518559
H	-2.039598	2.143920	2.579404
H	-0.461976	2.922891	2.768341
H	-1.342682	-0.749418	-2.566811
H	-2.631095	0.358467	-2.142074
H	6.259256	0.299467	0.092875
H	3.758574	-0.620663	2.482926
H	3.305540	-1.544252	1.065799
H	5.008316	-1.345691	1.474397
H	5.937680	2.508799	-1.276057
H	-5.741801	-2.385888	0.138324
H	-2.085045	-4.651384	0.111759
H	-4.494241	-4.459783	0.686228

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	1.729028
S1	C18	1.703805
F2	C19	1.341123
F3	C20	1.340288
O4	N6	1.364989
O4	C7	1.454090
O5	C14	1.411423
O5	C9	1.408269
N6	C10	1.278098
C7	C8	1.531675
C7	C9	1.517286
C7	C11	1.515783
C8	C10	1.495171
C8	H24	1.092981
C8	H25	1.091738
C9	H27	1.098360
C9	H26	1.097571
C10	C12	1.444814
C11	H28	1.090016
C11	H29	1.090749
C11	H30	1.090196
C12	C13	1.377944
C13	C17	1.493131
C13	C16	1.420448
C14	H32	1.093755
C14	H31	1.090477
C14	C15	1.506174
C15	C19	1.387218
C15	C20	1.389601
C16	H33	1.081253
C16	C18	1.361361
C17	H34	1.090368
C17	H36	1.088809
C17	H35	1.090441
C18	H37	1.079418
C19	C21	1.382143
C20	C22	1.378749
C21	C23	1.385666
C21	H38	1.081632
C22	C23	1.387738
C22	H39	1.081647
C23	H40	1.081217

Solvation input


CPCM Dielectric	-0.03440749Eh
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	-1461.18636947	Eh
Nuclear Repulsion	2078.90497418	Eh
Electronic Energy	-3540.09134365	Eh
One Electron Energy	-6137.23607974	Eh
Two Electron Energy	2597.14473610	Eh
Potential Energy	-2917.33182920	Eh
Kinetic Energy	1456.14545973	Eh
Virial Ratio	2.00346182
Dispersion correction	-0.018785122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84344	-6.57637	-0.73292
y	6.56266	-5.74597	0.81669
z	8.52305	-9.16482	-0.64176
μ [Debye]			3.23120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18636947	Eh
Final Single Point Energy	-1461.20515459
CPCM Dielectric	-0.03440749	Eh
Nuclear Repulsion	2078.90497418	Eh
Dispersion correction	-0.018785122	Eh

Report data

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