Fenthion_CONF35_gas

Title:	Fenthion_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383467
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_gas
S	-4.526539	-0.277768	-0.212636
S	2.341333	-1.638409	-1.077095
P	2.403889	-0.151692	0.123551
O	1.208476	-0.018206	1.199283
O	3.668572	-0.066023	1.091330
O	2.380461	1.310097	-0.513706
C	-2.154865	1.081512	0.271972
C	-0.113981	-0.081596	0.819293
C	-2.794261	-0.158884	0.152292
C	-0.803518	1.098348	0.598685
C	-0.741256	-1.308618	0.708133
C	-2.085068	-1.333576	0.376119
C	-2.881219	2.373229	0.048579
C	-4.508602	-0.066761	-2.013497
C	4.218554	-1.229742	1.695399
C	3.136110	1.608279	-1.681401
H	-0.282081	2.041716	0.700546
H	-0.190591	-2.223690	0.875104
H	-2.597574	-2.281844	0.285609
H	-3.842862	2.382419	0.559295
H	-2.293987	3.219490	0.401549
H	-3.082480	2.537950	-1.011458
H	-4.150173	0.918860	-2.303529
H	-5.536433	-0.174900	-2.356580
H	-3.897836	-0.830603	-2.489504
H	5.155221	-0.929695	2.158420
H	4.410948	-2.006623	0.954523
H	3.553586	-1.625149	2.464243
H	2.846116	2.607726	-1.995573
H	2.922562	0.899167	-2.481890
H	4.206184	1.598993	-1.469780

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	1.813269
S1	C9	1.774287
S2	P3	1.912012
P3	O6	1.594827
P3	O5	1.594791
P3	O4	1.613701
O4	C8	1.377426
O5	C15	1.421837
O6	C16	1.422473
C7	C10	1.390383
C7	C13	1.498675
C7	C9	1.400619
C8	C11	1.382539
C8	C10	1.384340
C9	C12	1.390307
C10	H17	1.082689
C11	C12	1.384445
C11	H18	1.080957
C12	H19	1.081696
C13	H22	1.091475
C13	H21	1.088847
C13	H20	1.088886
C14	H23	1.088135
C14	H25	1.087691
C14	H24	1.088961
C15	H27	1.090622
C15	H26	1.087089
C15	H28	1.090711
C16	H31	1.090838
C16	H30	1.090516
C16	H29	1.087058

Total SCF energy

	Value	Units
Total Energy	-1753.69327610	Eh
Nuclear Repulsion	1538.76940522	Eh
Electronic Energy	-3292.46268132	Eh
One Electron Energy	-5472.25397207	Eh
Two Electron Energy	2179.79129075	Eh
Potential Energy	-3502.58549909	Eh
Kinetic Energy	1748.89222299	Eh
Virial Ratio	2.00274520
Dispersion correction	-0.013427973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.19403	5.83513	0.64110
y	6.74555	-6.11184	0.63371
z	-5.25478	4.97924	-0.27554
μ [Debye]			2.39594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.6932761	Eh
Final Single Point Energy	-1753.70670407
Nuclear Repulsion	1538.76940522	Eh
Dispersion correction	-0.013427973	Eh

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