methiozolin_CONF120_water

Title:	methiozolin_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374921
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_CONF120_water
S	3.579877	0.225330	-0.722756
F	-5.335210	-1.329233	-0.350842
F	-0.782907	-2.192673	-1.021192
O	0.214781	2.489374	1.976120
O	-1.978337	0.175379	0.280604
N	1.556140	2.216770	2.005617
C	-0.416362	1.880921	0.820598
C	0.753086	1.284647	0.034033
C	-1.343361	0.801501	1.370247
C	1.893671	1.557329	0.964079
C	-1.165526	2.960174	0.064653
C	3.251708	1.139185	0.708851
C	4.400177	1.356933	1.438500
C	-2.669987	-1.000706	0.642669
C	-3.039725	-1.736265	-0.610895
C	5.531265	0.768546	0.813107
C	4.485887	2.110755	2.723805
C	5.240012	0.126373	-0.351511
C	-4.342798	-1.878070	-1.065397
C	-2.059425	-2.308612	-1.413379
C	-4.674733	-2.562241	-2.219465
C	-2.330291	-2.995567	-2.577726
C	-3.654678	-3.119844	-2.973013
H	0.907604	1.777667	-0.929298
H	0.632359	0.217400	-0.163507
H	-2.078292	1.249130	2.052329
H	-0.755362	0.074438	1.947314
H	-0.483295	3.746552	-0.259431
H	-1.640441	2.548597	-0.825236
H	-1.943474	3.409571	0.683558
H	-3.557719	-0.766071	1.236629
H	-2.037088	-1.639927	1.269377
H	6.528969	0.826277	1.225834
H	3.874614	1.654086	3.502575
H	5.514581	2.138579	3.078114
H	4.140350	3.138896	2.613851
H	5.918257	-0.395444	-1.009515
H	-5.709905	-2.652037	-2.520001
H	-1.525918	-3.423986	-3.160358
H	-3.893116	-3.657358	-3.880308

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	1.704014
S1	C12	1.729834
F2	C19	1.340408
F3	C20	1.340429
O4	N6	1.369097
O4	C7	1.450444
O5	C14	1.411611
O5	C9	1.408029
N6	C10	1.278120
C7	C8	1.530306
C7	C9	1.525316
C7	C11	1.515746
C8	C10	1.496755
C8	H25	1.092068
C8	H24	1.093138
C9	H27	1.098804
C9	H26	1.098058
C10	C12	1.443693
C11	H29	1.089423
C11	H30	1.090965
C11	H28	1.090349
C12	C13	1.377963
C13	C16	1.420097
C13	C17	1.492516
C14	H32	1.096325
C14	H31	1.093577
C14	C15	1.499725
C15	C20	1.390162
C15	C19	1.387328
C16	H33	1.081245
C16	C18	1.361451
C17	H35	1.088357
C17	H36	1.090211
C17	H34	1.090268
C18	H37	1.079481
C19	C21	1.382080
C20	C22	1.378760
C21	C23	1.385376
C21	H38	1.081650
C22	C23	1.387695
C22	H39	1.081674
C23	H40	1.081184

Solvation input


CPCM Dielectric	-0.02816630Eh
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	-1461.18481973	Eh
Nuclear Repulsion	2037.85889402	Eh
Electronic Energy	-3499.04371374	Eh
One Electron Energy	-6054.01654965	Eh
Two Electron Energy	2554.97283590	Eh
Potential Energy	-2917.32095159	Eh
Kinetic Energy	1456.13613186	Eh
Virial Ratio	2.00346718
Dispersion correction	-0.018253419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.43518	-9.34307	0.09211
y	10.92301	-12.39106	-1.46805
z	5.88650	-7.19588	-1.30937
μ [Debye]			5.00555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18481973	Eh
Final Single Point Energy	-1461.20307315
CPCM Dielectric	-0.0281663	Eh
Nuclear Repulsion	2037.85889402	Eh
Dispersion correction	-0.018253419	Eh

Report data

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