Fenthion_CONF44_gas

Title:	Fenthion_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383463
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_CONF44_gas
S	-4.484628	0.827659	-0.402038
S	4.026122	-1.035681	-0.793414
P	2.479874	-0.348007	0.082058
O	1.119399	-1.059915	-0.403564
O	2.383658	-0.538196	1.665137
O	2.204217	1.224842	-0.045094
C	-1.989323	0.531356	0.773281
C	-0.156789	-0.558292	-0.355963
C	-2.792924	0.298535	-0.349280
C	-0.671513	0.085865	0.758439
C	-0.942272	-0.766524	-1.478321
C	-2.257774	-0.338619	-1.462967
C	-2.516130	1.232714	1.988910
C	-5.273632	-0.553358	0.468555
C	3.520112	-0.311298	2.491694
C	2.344432	1.899930	-1.289821
H	-0.055791	0.237812	1.634751
H	-0.528984	-1.268153	-2.343177
H	-2.885411	-0.500276	-2.329595
H	-1.709415	1.486816	2.675048
H	-3.043551	2.147789	1.722660
H	-3.224348	0.607366	2.535800
H	-5.090729	-1.494356	-0.045897
H	-6.344905	-0.359576	0.475315
H	-4.929715	-0.630273	1.498156
H	3.266732	-0.681608	3.481740
H	3.753393	0.752450	2.556034
H	4.391874	-0.847704	2.115800
H	1.505683	1.677797	-1.951441
H	3.276885	1.625550	-1.784887
H	2.349563	2.965194	-1.072591

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	1.773307
S1	C14	1.813193
S2	P3	1.905316
P3	O5	1.597363
P3	O4	1.610445
P3	O6	1.601877
O4	C8	1.372060
O5	C15	1.423449
O6	C16	1.422937
C7	C10	1.391153
C7	C9	1.400044
C7	C13	1.499061
C8	C10	1.386280
C8	C11	1.385652
C9	C12	1.390198
C10	H17	1.081723
C11	H18	1.081857
C11	C12	1.383432
C12	H19	1.082176
C13	H21	1.089231
C13	H20	1.089102
C13	H22	1.091660
C14	H23	1.087930
C14	H25	1.088243
C14	H24	1.088679
C15	H27	1.090926
C15	H26	1.086978
C15	H28	1.090411
C16	H31	1.087199
C16	H30	1.090799
C16	H29	1.091139

Total SCF energy

	Value	Units
Total Energy	-1753.69070816	Eh
Nuclear Repulsion	1537.56878637	Eh
Electronic Energy	-3291.25949452	Eh
One Electron Energy	-5469.52019327	Eh
Two Electron Energy	2178.26069875	Eh
Potential Energy	-3502.56772865	Eh
Kinetic Energy	1748.87702050	Eh
Virial Ratio	2.00275244
Dispersion correction	-0.013873775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52956	11.07036	-0.45920
y	5.64811	-5.05918	0.58893
z	8.03763	-7.23306	0.80457
μ [Debye]			2.79022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69070816	Eh
Final Single Point Energy	-1753.70458193
Nuclear Repulsion	1537.56878637	Eh
Dispersion correction	-0.013873775	Eh

Report data

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