methiozolin_CONF94_water

Title:	methiozolin_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374847
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_CONF94_water
S	2.353769	0.405650	-1.332660
F	-2.618490	-0.308747	-2.445872
F	-0.780966	-2.196577	1.420057
O	-0.535380	2.367480	2.048692
O	-2.265273	0.457692	1.181098
N	0.535785	1.517235	1.961976
C	-1.145905	2.557475	0.745047
C	-0.107899	1.981179	-0.215134
C	-2.458076	1.781081	0.729987
C	0.789553	1.258520	0.736365
C	-1.406978	4.034763	0.539885
C	1.856450	0.377870	0.322125
C	2.575329	-0.545009	1.048166
C	-2.810638	-0.582838	0.395124
C	-1.758970	-1.226600	-0.468085
C	3.524566	-1.218653	0.233849
C	2.388481	-0.847593	2.498197
C	3.516969	-0.809475	-1.064943
C	-1.681566	-1.056459	-1.842727
C	-0.755119	-2.005867	0.091842
C	-0.687656	-1.611494	-2.624274
C	0.258658	-2.591924	-0.635959
C	0.286284	-2.380278	-2.005861
H	0.443685	2.764477	-0.744389
H	-0.540030	1.324993	-0.971134
H	-2.865283	1.814241	-0.286095
H	-3.182526	2.282037	1.383465
H	-2.073436	4.434772	1.305037
H	-0.476141	4.601245	0.560016
H	-1.876550	4.200019	-0.430283
H	-3.643883	-0.228526	-0.214526
H	-3.226742	-1.324714	1.079364
H	4.185335	-1.987423	0.610158
H	1.336575	-0.971184	2.754028
H	2.912013	-1.764531	2.764740
H	2.776702	-0.049749	3.132701
H	4.139861	-1.158398	-1.874642
H	-0.673057	-1.438420	-3.691823
H	1.011817	-3.190771	-0.142406
H	1.078928	-2.817086	-2.597249

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	1.728124
S1	C18	1.703301
F2	C19	1.341896
F3	C20	1.342085
O4	C7	1.452009
O4	N6	1.370340
O5	C9	1.411394
O5	C14	1.413464
N6	C10	1.278066
C7	C9	1.524732
C7	C11	1.514143
C7	C8	1.526932
C8	H24	1.094491
C8	C10	1.494325
C8	H25	1.090345
C9	H27	1.096731
C9	H26	1.095144
C10	C12	1.444094
C11	H29	1.089846
C11	H30	1.090428
C11	H28	1.090702
C12	C13	1.376818
C13	C17	1.493003
C13	C16	1.420549
C14	H31	1.091562
C14	H32	1.091653
C14	C15	1.505179
C15	C19	1.387292
C15	C20	1.388702
C16	H33	1.081310
C16	C18	1.361743
C17	H36	1.090810
C17	H34	1.089601
C17	H35	1.088993
C18	H37	1.079516
C19	C21	1.380846
C20	C22	1.378732
C21	H38	1.081586
C21	C23	1.386370
C22	H39	1.081416
C22	C23	1.386430
C23	H40	1.081122

Solvation input


CPCM Dielectric	-0.03638512Eh
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	-1461.18202870	Eh
Nuclear Repulsion	2274.83124075	Eh
Electronic Energy	-3736.01326945	Eh
One Electron Energy	-6528.41061471	Eh
Two Electron Energy	2792.39734526	Eh
Potential Energy	-2917.34000645	Eh
Kinetic Energy	1456.15797775	Eh
Virial Ratio	2.00345021
Dispersion correction	-0.026322041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.34818	-2.19634	0.15183
y	8.29267	-8.79690	-0.50423
z	3.46361	-6.15566	-2.69206
μ [Debye]			6.97234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1820287	Eh
Final Single Point Energy	-1461.20835074
CPCM Dielectric	-0.03638512	Eh
Nuclear Repulsion	2274.83124075	Eh
Dispersion correction	-0.026322041	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License