Fenthion_CONF27_gas

Title:	Fenthion_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383470
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_CONF27_gas
S	-4.512512	-0.650534	-0.535324
S	2.501062	-0.581232	-1.736462
P	2.471707	-0.037525	0.093339
O	1.128138	0.673550	0.634454
O	2.663345	-1.170375	1.200843
O	3.557148	1.039219	0.551424
C	-2.428366	1.088643	0.039066
C	-0.159099	0.311513	0.342449
C	-2.828572	-0.238515	-0.163987
C	-1.086556	1.340799	0.290991
C	-0.550124	-1.001037	0.138996
C	-1.886642	-1.258127	-0.118466
C	-3.402805	2.226506	-0.011094
C	-5.211249	-0.703802	1.136871
C	3.675390	-2.159768	1.052808
C	3.872892	2.154428	-0.273592
H	-0.748743	2.357417	0.449627
H	0.157172	-1.817068	0.181251
H	-2.208444	-2.277305	-0.286076
H	-2.888231	3.185096	0.034524
H	-3.999876	2.198806	-0.921517
H	-4.102184	2.191606	0.825912
H	-4.712353	-1.455337	1.745180
H	-6.261643	-0.973517	1.037950
H	-5.148927	0.263182	1.632481
H	4.667001	-1.730097	1.200759
H	3.630358	-2.627288	0.068132
H	3.495310	-2.909837	1.818697
H	4.106334	1.840780	-1.291992
H	4.743587	2.634130	0.166492
H	3.048736	2.868770	-0.300414

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	1.772937
S1	C14	1.813093
S2	P3	1.909097
P3	O4	1.613571
P3	O6	1.596058
P3	O5	1.595819
O4	C8	1.368692
O5	C15	1.423042
O6	C16	1.422686
C7	C10	1.388345
C7	C13	1.498926
C7	C9	1.400980
C8	C11	1.384587
C8	C10	1.386454
C9	C12	1.388853
C10	H17	1.082957
C11	H18	1.080722
C11	C12	1.385158
C12	H19	1.081838
C13	H20	1.088927
C13	H21	1.089096
C13	H22	1.091296
C14	H25	1.088380
C14	H23	1.087999
C14	H24	1.088972
C15	H28	1.087023
C15	H26	1.090779
C15	H27	1.090958
C16	H30	1.087151
C16	H29	1.090875
C16	H31	1.090980

Total SCF energy

	Value	Units
Total Energy	-1753.69265225	Eh
Nuclear Repulsion	1526.98539558	Eh
Electronic Energy	-3280.67804784	Eh
One Electron Energy	-5448.59363500	Eh
Two Electron Energy	2167.91558716	Eh
Potential Energy	-3502.57583293	Eh
Kinetic Energy	1748.88318067	Eh
Virial Ratio	2.00275002
Dispersion correction	-0.013290313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.03011	8.49204	0.46192
y	3.92817	-3.57687	0.35130
z	5.80140	-4.82263	0.97878
μ [Debye]			2.89228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69265225	Eh
Final Single Point Energy	-1753.70594257
Nuclear Repulsion	1526.98539558	Eh
Dispersion correction	-0.013290313	Eh

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