Fenthion_CONF58_water

Title:	Fenthion_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383406
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_water
S	-4.359065	0.157678	0.697045
S	4.076372	0.296876	-1.263750
P	2.472027	0.089273	-0.244057
O	1.223400	-0.222090	-1.231156
O	2.437106	-1.061985	0.864036
O	2.058096	1.367889	0.601912
C	-2.099422	1.111603	-0.441351
C	-0.082662	-0.168542	-0.758699
C	-2.697670	-0.019239	0.141474
C	-0.787432	1.017611	-0.883393
C	-0.667177	-1.286106	-0.197982
C	-1.978552	-1.205614	0.249120
C	-2.850046	2.399620	-0.582852
C	-4.757920	-1.467264	1.357997
C	2.863058	-2.393708	0.551764
C	1.396901	1.350043	1.878136
H	-0.313672	1.880574	-1.335745
H	-0.123121	-2.218232	-0.116006
H	-2.423585	-2.088841	0.684929
H	-3.163580	2.791940	0.387161
H	-2.235037	3.158939	-1.062699
H	-3.753227	2.275140	-1.184432
H	-4.713272	-2.241339	0.593673
H	-5.783761	-1.400365	1.717100
H	-4.119015	-1.736121	2.197408
H	3.874519	-2.394460	0.144931
H	2.186159	-2.866292	-0.160185
H	2.850034	-2.952540	1.483369
H	1.122744	2.380120	2.088876
H	2.073726	0.994845	2.653422
H	0.495442	0.739277	1.867588

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	1.760736
S1	C14	1.798994
S2	P3	1.912275
P3	O6	1.588037
P3	O4	1.621845
P3	O5	1.598275
O4	C8	1.389921
O5	C15	1.432632
O6	C16	1.437444
C7	C9	1.405841
C7	C13	1.497480
C7	C10	1.387643
C8	C11	1.380221
C8	C10	1.385355
C9	C12	1.391475
C10	H17	1.083409
C11	C12	1.387834
C11	H18	1.082394
C12	H19	1.080775
C13	H20	1.092311
C13	H21	1.088602
C13	H22	1.092305
C14	H25	1.088620
C14	H24	1.088935
C14	H23	1.088750
C15	H26	1.090214
C15	H28	1.086439
C15	H27	1.090137
C16	H31	1.088933
C16	H30	1.088727
C16	H29	1.086569

Solvation input


CPCM Dielectric	-0.02771047Eh
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	-1753.69933722	Eh
Nuclear Repulsion	1554.45436096	Eh
Electronic Energy	-3308.15369818	Eh
One Electron Energy	-5503.56044268	Eh
Two Electron Energy	2195.40674449	Eh
Potential Energy	-3502.51731146	Eh
Kinetic Energy	1748.81797424	Eh
Virial Ratio	2.00279124
Dispersion correction	-0.014746699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50158	13.32372	-2.17786
y	-3.87404	2.35493	-1.51911
z	9.39937	-7.30767	2.09170
μ [Debye]			8.59187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69933722	Eh
Final Single Point Energy	-1753.71408392
CPCM Dielectric	-0.02771047	Eh
Nuclear Repulsion	1554.45436096	Eh
Dispersion correction	-0.014746699	Eh

Report data

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