Fenthion_CONF55_gas

Title:	Fenthion_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383458
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_CONF55_gas
S	-4.544388	0.207571	-0.623891
S	4.038982	-1.135143	0.471753
P	2.386059	-0.285514	0.054659
O	1.112315	-1.233559	0.321105
O	2.066371	1.082450	0.831507
O	2.123323	0.161469	-1.454815
C	-2.259537	0.051136	0.939846
C	-0.188761	-0.848134	0.086448
C	-2.840175	-0.175734	-0.314034
C	-0.922639	-0.286465	1.117418
C	-0.763662	-1.090049	-1.147694
C	-2.092963	-0.752278	-1.334818
C	-3.036635	0.643229	2.076894
C	-4.408903	1.974479	-1.007785
C	2.508491	1.295184	2.164958
C	3.080094	0.964821	-2.135245
H	-0.453483	-0.132984	2.081342
H	-0.186747	-1.542869	-1.941771
H	-2.564404	-0.937367	-2.290751
H	-2.467817	0.600779	3.004663
H	-3.282038	1.690535	1.891616
H	-3.980331	0.120782	2.227798
H	-3.760548	2.138275	-1.865867
H	-4.037612	2.545206	-0.158611
H	-5.409725	2.327829	-1.251167
H	3.580644	1.120462	2.259334
H	1.985521	0.645241	2.869234
H	2.284057	2.331101	2.407707
H	3.063397	1.990290	-1.764119
H	2.805526	0.961934	-3.186939
H	4.086323	0.557002	-2.025253

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	1.813200
S1	C9	1.774056
S2	P3	1.904729
P3	O4	1.610033
P3	O6	1.596038
P3	O5	1.605310
O4	C8	1.377104
O5	C15	1.420851
O6	C16	1.422593
C7	C9	1.400295
C7	C10	1.390253
C7	C13	1.499111
C8	C10	1.384539
C8	C11	1.382802
C9	C12	1.390226
C10	H17	1.082965
C11	C12	1.384249
C11	H18	1.080942
C12	H19	1.081814
C13	H20	1.089087
C13	H21	1.091513
C13	H22	1.089167
C14	H24	1.088431
C14	H23	1.087887
C14	H25	1.088915
C15	H27	1.091755
C15	H26	1.090388
C15	H28	1.087392
C16	H29	1.090688
C16	H30	1.086948
C16	H31	1.091289

Total SCF energy

	Value	Units
Total Energy	-1753.69080641	Eh
Nuclear Repulsion	1541.42523059	Eh
Electronic Energy	-3295.11603700	Eh
One Electron Energy	-5477.24817805	Eh
Two Electron Energy	2182.13214105	Eh
Potential Energy	-3502.57647779	Eh
Kinetic Energy	1748.88567137	Eh
Virial Ratio	2.00274754
Dispersion correction	-0.013868735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.99829	9.69474	-0.30355
y	13.92771	-12.29140	1.63631
z	2.08709	-2.12544	-0.03835
μ [Debye]			4.23126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69080641	Eh
Final Single Point Energy	-1753.70467515
Nuclear Repulsion	1541.42523059	Eh
Dispersion correction	-0.013868735	Eh

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