Fenthion_CONF9_water

Title:	Fenthion_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383402
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF9_water
S	-4.537769	-0.164136	-0.153573
S	2.106340	-0.246425	-2.068079
P	2.466057	-0.047952	-0.200562
O	1.264504	0.582778	0.686252
O	2.863744	-1.417205	0.500411
O	3.651890	0.916499	0.244870
C	-2.257091	1.278815	0.049436
C	-0.073633	0.340110	0.456520
C	-2.797877	-0.017878	0.083741
C	-0.890165	1.435269	0.229483
C	-0.599407	-0.936840	0.498106
C	-1.963336	-1.108528	0.307478
C	-3.123875	2.476791	-0.185061
C	-4.817990	-1.940794	-0.106305
C	3.152421	-1.508835	1.906597
C	3.743123	2.254927	-0.258979
H	-0.457312	2.428037	0.200019
H	0.028065	-1.798343	0.688494
H	-2.358274	-2.113646	0.343990
H	-2.536042	3.392919	-0.168372
H	-3.630480	2.424027	-1.151286
H	-3.900028	2.567992	0.578002
H	-4.556503	-2.372522	0.858492
H	-4.284464	-2.458398	-0.901971
H	-5.886414	-2.080879	-0.263755
H	4.099575	-1.025237	2.140846
H	3.226683	-2.567885	2.136872
H	2.357669	-1.070823	2.509457
H	2.904137	2.861145	0.082095
H	3.776930	2.259533	-1.348144
H	4.667619	2.671909	0.130396

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	C9	1.762082
S1	C14	1.799242
S2	P3	1.912174
P3	O4	1.621107
P3	O6	1.592098
P3	O5	1.588827
O4	C8	1.379230
O5	C15	1.438433
O6	C16	1.433031
C7	C9	1.405361
C7	C10	1.387581
C7	C13	1.497147
C8	C10	1.384790
C8	C11	1.381582
C9	C12	1.391415
C10	H17	1.083429
C11	C12	1.387847
C11	H18	1.082662
C12	H19	1.080542
C13	H20	1.088631
C13	H21	1.092256
C13	H22	1.092244
C14	H24	1.088875
C14	H25	1.089011
C14	H23	1.088852
C15	H27	1.086337
C15	H28	1.089461
C15	H26	1.088963
C16	H31	1.086361
C16	H30	1.089699
C16	H29	1.089830

Solvation input


CPCM Dielectric	-0.02616953Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1753.70219025	Eh
Nuclear Repulsion	1535.15808399	Eh
Electronic Energy	-3288.86027425	Eh
One Electron Energy	-5465.73886046	Eh
Two Electron Energy	2176.87858621	Eh
Potential Energy	-3502.52951719	Eh
Kinetic Energy	1748.82732694	Eh
Virial Ratio	2.00278750
Dispersion correction	-0.013508247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.19340	8.10816	-0.08524
y	2.17168	-2.00250	0.16917
z	6.34686	-4.45288	1.89397
μ [Debye]			4.83811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70219025	Eh
Final Single Point Energy	-1753.7156985
CPCM Dielectric	-0.02616953	Eh
Nuclear Repulsion	1535.15808399	Eh
Dispersion correction	-0.013508247	Eh

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