Phosmet_CONF28_octanol

Title:	Phosmet_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381203
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF28_octanol
S	-1.955807	-0.380419	1.756584
S	-3.684186	1.195988	-0.552303
P	-1.982084	0.394461	-0.167131
O	0.880304	-2.577405	-0.522778
O	1.089686	0.837387	2.487341
O	-1.470013	-0.751654	-1.163637
O	-0.708710	1.362636	-0.167055
N	0.677313	-0.974639	1.130288
C	2.280883	-0.603576	-0.459634
C	2.345989	0.438298	0.451104
C	1.219359	-1.535801	-0.024998
C	1.331648	0.197951	1.498742
C	-0.469888	-1.482282	1.801842
C	3.103349	-0.653169	-1.564676
C	3.231999	1.481926	0.294471
C	3.999358	0.399491	-1.736719
C	4.061578	1.448425	-0.824302
C	-2.311290	-1.851520	-1.520257
C	-0.343399	2.099848	-1.339374
H	-0.730166	-2.447536	1.376338
H	-0.278224	-1.617219	2.866402
H	3.054029	-1.467830	-2.275282
H	3.280824	2.298427	1.002891
H	4.657698	0.403935	-2.595244
H	4.766702	2.252300	-0.989438
H	-1.758335	-2.449585	-2.239884
H	-3.237767	-1.504015	-1.978058
H	-2.549163	-2.467941	-0.651456
H	0.339627	2.882290	-1.018102
H	-1.214950	2.562585	-1.805273
H	0.157292	1.458289	-2.064449

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	P3	2.074080
S1	C13	1.850434
S2	P3	1.920405
P3	O6	1.602754
P3	O7	1.599639
O4	C11	1.203197
O5	C12	1.201978
O6	C18	1.429906
O7	C19	1.432224
N8	C11	1.394060
N8	C12	1.392437
N8	C13	1.422939
C9	C11	1.478102
C9	C14	1.378415
C9	C10	1.385346
C10	C15	1.377936
C10	C12	1.477904
C13	H21	1.090060
C13	H20	1.086514
C14	C16	1.393027
C14	H22	1.082158
C15	H23	1.082089
C15	C17	1.393189
C16	H24	1.081895
C16	C17	1.391632
C17	H25	1.081982
C18	H28	1.091501
C18	H26	1.086878
C18	H27	1.090276
C19	H29	1.087178
C19	H31	1.089965
C19	H30	1.091233

Solvation input


CPCM Dielectric	-0.03088383Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1920.02322585	Eh
Nuclear Repulsion	2026.84314211	Eh
Electronic Energy	-3946.86636797	Eh
One Electron Energy	-6672.88447447	Eh
Two Electron Energy	2726.01810650	Eh
Potential Energy	-3834.73253884	Eh
Kinetic Energy	1914.70931299	Eh
Virial Ratio	2.00277531
Dispersion correction	-0.019264367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.28045	-5.61157	2.66888
y	-0.67893	0.10620	-0.57274
z	-9.85614	8.33863	-1.51751
μ [Debye]			7.93829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02322585	Eh
Final Single Point Energy	-1920.04249022
CPCM Dielectric	-0.03088383	Eh
Nuclear Repulsion	2026.84314211	Eh
Dispersion correction	-0.019264367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License