Fenthion_CONF35_octanol

Title:	Fenthion_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383441
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_CONF35_octanol
S	-4.527314	-0.335277	-0.127916
S	2.299722	-1.458122	-1.227548
P	2.430743	-0.082539	0.098829
O	1.230989	0.014942	1.177693
O	3.681699	-0.139078	1.080374
O	2.481855	1.421544	-0.415590
C	-2.139713	1.057166	0.186186
C	-0.097127	-0.064431	0.814855
C	-2.788065	-0.186301	0.192880
C	-0.781511	1.094692	0.490570
C	-0.733583	-1.292172	0.835711
C	-2.082020	-1.340108	0.522027
C	-2.853266	2.331809	-0.141104
C	-4.584062	-0.122120	-1.927103
C	4.140479	-1.378398	1.629106
C	3.236605	1.790467	-1.574528
H	-0.261369	2.044959	0.500740
H	-0.193569	-2.192199	1.098162
H	-2.593900	-2.293535	0.530036
H	-3.845741	2.362821	0.307668
H	-2.290174	3.195559	0.209881
H	-2.984440	2.449323	-1.218635
H	-4.272886	0.875473	-2.230609
H	-5.620920	-0.263792	-2.231130
H	-3.970729	-0.867675	-2.429308
H	5.080001	-1.168150	2.133536
H	4.311998	-2.118411	0.846918
H	3.426337	-1.774220	2.351604
H	3.049864	2.848182	-1.741276
H	2.914340	1.226708	-2.449910
H	4.304173	1.636734	-1.415932

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	C14	1.812658
S1	C9	1.774850
S2	P3	1.915378
P3	O4	1.616434
P3	O6	1.590442
P3	O5	1.591075
O4	C8	1.379073
O5	C15	1.430909
O6	C16	1.431394
C7	C10	1.392397
C7	C13	1.496994
C7	C9	1.402361
C8	C10	1.384597
C8	C11	1.383062
C9	C12	1.392159
C10	H17	1.083355
C11	C12	1.385272
C11	H18	1.081917
C12	H19	1.082178
C13	H22	1.091828
C13	H21	1.089186
C13	H20	1.089663
C14	H23	1.088181
C14	H24	1.089760
C14	H25	1.088228
C15	H26	1.086902
C15	H28	1.090265
C15	H27	1.090347
C16	H31	1.090178
C16	H29	1.086940
C16	H30	1.089942

Solvation input


CPCM Dielectric	-0.01818496Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1753.70852669	Eh
Nuclear Repulsion	1536.54137958	Eh
Electronic Energy	-3290.24990627	Eh
One Electron Energy	-5468.45179493	Eh
Two Electron Energy	2178.20188867	Eh
Potential Energy	-3502.54898504	Eh
Kinetic Energy	1748.84045835	Eh
Virial Ratio	2.00278360
Dispersion correction	-0.013497073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46885	6.24325	0.77441
y	6.23844	-5.43579	0.80265
z	-5.19968	4.82481	-0.37488
μ [Debye]			2.99078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70852669	Eh
Final Single Point Energy	-1753.72202376
CPCM Dielectric	-0.01818496	Eh
Nuclear Repulsion	1536.54137958	Eh
Dispersion correction	-0.013497073	Eh

Report data

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