methiozolin_CONF10_water

Title:	methiozolin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374931
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_CONF10_water
S	3.224924	1.304305	-0.612340
F	-0.208260	-0.854806	-2.293989
F	-3.713051	-1.210045	0.784185
O	-1.198659	0.977066	1.353250
O	-2.034984	1.347053	-1.556146
N	-0.001651	0.325800	1.416144
C	-1.088886	2.191043	0.564606
C	0.309363	2.098078	-0.047347
C	-2.212321	2.219163	-0.464147
C	0.851225	0.891417	0.652230
C	-1.233767	3.371318	1.509567
C	2.198679	0.398209	0.450465
C	2.850797	-0.709679	0.945428
C	-2.729639	0.119775	-1.528830
C	-2.011869	-0.993355	-0.811419
C	4.177698	-0.801058	0.441130
C	2.313061	-1.712541	1.912892
C	4.514515	0.210827	-0.402605
C	-0.778372	-1.462764	-1.242228
C	-2.537337	-1.637156	0.298121
C	-0.113269	-2.520219	-0.656540
C	-1.918022	-2.697014	0.930916
C	-0.699906	-3.138216	0.437788
H	0.904062	2.990360	0.160019
H	0.304012	1.954182	-1.130088
H	-2.252401	3.232077	-0.873548
H	-3.170509	2.040636	0.039202
H	-1.116840	4.309611	0.967114
H	-2.213573	3.379286	1.989806
H	-0.470450	3.338902	2.287872
H	-2.872675	-0.171179	-2.571826
H	-3.729033	0.253440	-1.107693
H	4.853198	-1.603284	0.704855
H	2.700913	-1.520111	2.915922
H	1.230147	-1.699528	1.973452
H	2.631351	-2.717634	1.635746
H	5.453105	0.365305	-0.913093
H	0.842923	-2.847680	-1.042087
H	-2.378246	-3.163906	1.791368
H	-0.197549	-3.967704	0.916283

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	1.703739
S1	C12	1.733131
F2	C19	1.341954
F3	C20	1.342008
O4	C7	1.451809
O4	N6	1.364160
O5	C9	1.408718
O5	C14	1.410497
N6	C10	1.277061
C7	C11	1.518878
C7	C9	1.523558
C7	C8	1.529127
C8	H24	1.092170
C8	C10	1.496347
C8	H25	1.092274
C9	H26	1.093257
C9	H27	1.096976
C10	C12	1.448998
C11	H28	1.090101
C11	H29	1.091198
C11	H30	1.090625
C12	C13	1.377557
C13	C17	1.493613
C13	C16	1.422439
C14	C15	1.506297
C14	H32	1.092708
C14	H31	1.092224
C15	C20	1.386245
C15	C19	1.388329
C16	H33	1.081396
C16	C18	1.359870
C17	H36	1.090106
C17	H35	1.084684
C17	H34	1.092487
C18	H37	1.079543
C19	C21	1.379711
C20	C22	1.381043
C21	H38	1.081749
C21	C23	1.386945
C22	C23	1.386233
C22	H39	1.081745
C23	H40	1.081374

Solvation input


CPCM Dielectric	-0.02904624Eh
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	-1461.18054172	Eh
Nuclear Repulsion	2250.45997512	Eh
Electronic Energy	-3711.64051684	Eh
One Electron Energy	-6480.43326271	Eh
Two Electron Energy	2768.79274586	Eh
Potential Energy	-2917.33606260	Eh
Kinetic Energy	1456.15552088	Eh
Virial Ratio	2.00345088
Dispersion correction	-0.025094317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96243	-3.14905	0.81338
y	5.89201	-5.64475	0.24726
z	8.18469	-8.23738	-0.05269
μ [Debye]			2.16501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18054172	Eh
Final Single Point Energy	-1461.20563603
CPCM Dielectric	-0.02904624	Eh
Nuclear Repulsion	2250.45997512	Eh
Dispersion correction	-0.025094317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License