methiozolin_CONF238_octanol

Title:	methiozolin_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374992
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_CONF238_octanol
S	2.869287	1.034785	-0.965214
F	-0.303416	-0.385114	-2.134887
F	-3.729425	-2.574354	0.186064
O	-0.669548	2.164847	2.194230
O	-1.811855	0.652548	0.156161
N	0.431504	1.358627	2.111150
C	-0.967644	2.751244	0.901582
C	0.312567	2.506124	0.102821
C	-2.153396	2.006045	0.307510
C	0.988422	1.490737	0.970061
C	-1.303002	4.214287	1.102099
C	2.165379	0.745259	0.587077
C	2.860070	-0.221082	1.281030
C	-2.673481	-0.066348	-0.695082
C	-2.047996	-1.405158	-0.955311
C	3.964042	-0.705911	0.530141
C	2.520405	-0.720531	2.646141
C	4.091036	-0.121588	-0.693005
C	-0.850154	-1.508601	-1.653656
C	-2.575382	-2.602623	-0.494976
C	-0.202665	-2.702622	-1.889171
C	-1.976045	-3.829699	-0.708881
C	-0.780650	-3.868267	-1.407957
H	0.930356	3.405591	0.020372
H	0.121059	2.149795	-0.910234
H	-2.398357	2.464761	-0.660490
H	-3.034913	2.123389	0.953623
H	-0.469610	4.744386	1.563668
H	-1.510507	4.690423	0.143358
H	-2.182716	4.341670	1.734869
H	-2.817109	0.467681	-1.643204
H	-3.667422	-0.179059	-0.250326
H	4.637188	-1.469522	0.895584
H	3.185973	-1.534488	2.931132
H	2.610707	0.064483	3.398840
H	1.494747	-1.088033	2.698455
H	4.840623	-0.314677	-1.445617
H	0.729586	-2.719356	-2.438002
H	-2.435586	-4.733449	-0.331590
H	-0.292956	-4.817795	-1.581967

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	1.704103
S1	C12	1.728849
F2	C19	1.338928
F3	C20	1.340310
O4	C7	1.450400
O4	N6	1.367190
O5	C9	1.404105
O5	C14	1.408483
N6	C10	1.276595
C7	C9	1.521266
C7	C11	1.514321
C7	C8	1.528739
C8	C10	1.496628
C8	H24	1.094304
C8	H25	1.090837
C9	H27	1.099229
C9	H26	1.098840
C10	C12	1.444867
C11	H30	1.091110
C11	H28	1.090226
C11	H29	1.090389
C12	C13	1.377672
C13	C16	1.420439
C13	C17	1.492766
C14	H32	1.094728
C14	H31	1.097612
C14	C15	1.500454
C15	C19	1.390400
C15	C20	1.387071
C16	H33	1.081562
C16	C18	1.361487
C17	H34	1.089370
C17	H36	1.090765
C17	H35	1.091310
C18	H37	1.079624
C19	C21	1.378548
C20	C22	1.382272
C21	H38	1.081937
C21	C23	1.387214
C22	C23	1.385339
C22	H39	1.081800
C23	H40	1.081540

Solvation input


CPCM Dielectric	-0.02856362Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19407303	Eh
Nuclear Repulsion	2163.41796858	Eh
Electronic Energy	-3624.61204161	Eh
One Electron Energy	-6306.11629845	Eh
Two Electron Energy	2681.50425684	Eh
Potential Energy	-2917.34081234	Eh
Kinetic Energy	1456.14673931	Eh
Virial Ratio	2.00346623
Dispersion correction	-0.020369752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46278	-3.28764	0.17514
y	9.87890	-9.93886	-0.05996
z	6.49862	-8.39161	-1.89299
μ [Debye]			4.83456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19407303	Eh
Final Single Point Energy	-1461.21444278
CPCM Dielectric	-0.02856362	Eh
Nuclear Repulsion	2163.41796858	Eh
Dispersion correction	-0.020369752	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License