Fenthion_CONF58_octanol

Title:	Fenthion_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383432
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_CONF58_octanol
S	-4.380447	0.167313	0.686061
S	4.050061	0.303729	-1.296428
P	2.462153	0.083792	-0.255796
O	1.202770	-0.239531	-1.224124
O	2.449538	-1.066820	0.854915
O	2.043812	1.357861	0.594960
C	-2.110649	1.111145	-0.440278
C	-0.096802	-0.177783	-0.751441
C	-2.715926	-0.016972	0.140746
C	-0.797640	1.011104	-0.877493
C	-0.689240	-1.291838	-0.191406
C	-2.001803	-1.205741	0.251097
C	-2.855123	2.402237	-0.586467
C	-4.791117	-1.453141	1.348449
C	2.924049	-2.382851	0.556254
C	1.420276	1.334831	1.887596
H	-0.318785	1.871325	-1.329959
H	-0.149826	-2.226748	-0.108039
H	-2.452837	-2.088094	0.682772
H	-3.171517	2.798361	0.381319
H	-2.234883	3.158861	-1.064611
H	-3.755839	2.281947	-1.193084
H	-4.752343	-2.230107	0.585955
H	-5.817865	-1.378560	1.704893
H	-4.158861	-1.726844	2.192098
H	3.946058	-2.352186	0.175012
H	2.282310	-2.881428	-0.172804
H	2.904958	-2.941716	1.489620
H	1.139897	2.362616	2.105383
H	2.121919	0.989582	2.645795
H	0.525016	0.714337	1.906483

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	1.761238
S1	C14	1.798132
S2	P3	1.911214
P3	O6	1.588095
P3	O4	1.621185
P3	O5	1.599295
O4	C8	1.384243
O5	C15	1.430488
O6	C16	1.435352
C7	C9	1.405915
C7	C13	1.497508
C7	C10	1.387501
C8	C11	1.380486
C8	C10	1.385827
C9	C12	1.391158
C10	H17	1.083516
C11	C12	1.387820
C11	H18	1.082578
C12	H19	1.080889
C13	H20	1.092533
C13	H21	1.088944
C13	H22	1.092586
C14	H25	1.089222
C14	H24	1.089415
C14	H23	1.089301
C15	H26	1.091232
C15	H28	1.088056
C15	H27	1.091757
C16	H29	1.087376
C16	H30	1.089204
C16	H31	1.089431

Solvation input


CPCM Dielectric	-0.02344292Eh
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	-1753.70851328	Eh
Nuclear Repulsion	1553.02159753	Eh
Electronic Energy	-3306.73011081	Eh
One Electron Energy	-5500.66334273	Eh
Two Electron Energy	2193.93323192	Eh
Potential Energy	-3502.52499780	Eh
Kinetic Energy	1748.81648452	Eh
Virial Ratio	2.00279734
Dispersion correction	-0.014669151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23928	13.21180	-2.02748
y	-3.83285	2.39490	-1.43795
z	9.52517	-7.49279	2.03238
μ [Debye]			8.16109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70851328	Eh
Final Single Point Energy	-1753.72318243
CPCM Dielectric	-0.02344292	Eh
Nuclear Repulsion	1553.02159753	Eh
Dispersion correction	-0.014669151	Eh

Report data

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