Fenthion_CONF32_gas

Title:	Fenthion_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383468
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_CONF32_gas
S	-4.415529	0.816546	-0.546910
S	2.028293	-1.897804	-0.594744
P	2.406140	-0.179898	0.152147
O	1.258538	0.485477	1.071151
O	3.652628	-0.076596	1.142002
O	2.704704	1.010878	-0.865542
C	-2.247219	-0.461921	0.624591
C	-0.053619	0.538881	0.660489
C	-2.712000	0.656159	-0.079752
C	-0.903665	-0.505113	0.979137
C	-0.509113	1.651088	-0.023718
C	-1.844278	1.698863	-0.386755
C	-3.144355	-1.606213	0.987202
C	-4.449048	-0.228874	-2.027808
C	3.858405	-1.051269	2.156963
C	3.438215	0.782812	-2.063504
H	-0.512154	-1.360404	1.514751
H	0.164138	2.463905	-0.258970
H	-2.225387	2.559115	-0.920602
H	-4.116525	-1.257994	1.331227
H	-3.321624	-2.256627	0.128591
H	-2.699048	-2.219943	1.767763
H	-3.757967	0.140820	-2.782246
H	-5.461154	-0.185045	-2.427056
H	-4.214010	-1.265951	-1.797250
H	3.838383	-2.061427	1.745062
H	3.103216	-0.967548	2.940093
H	4.837372	-0.855686	2.587817
H	4.486490	0.571516	-1.848526
H	3.373484	1.696913	-2.648185
H	3.015918	-0.045489	-2.633240

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	1.773689
S1	C14	1.813032
S2	P3	1.910972
P3	O5	1.595060
P3	O6	1.594609
P3	O4	1.613779
O4	C8	1.375955
O5	C15	1.422138
O6	C16	1.423083
C7	C9	1.400794
C7	C13	1.498581
C7	C10	1.390218
C8	C11	1.382974
C8	C10	1.383488
C9	C12	1.390836
C10	H17	1.082444
C11	H18	1.081333
C11	C12	1.384465
C12	H19	1.081790
C13	H22	1.088227
C13	H20	1.088450
C13	H21	1.091639
C14	H23	1.087862
C14	H24	1.088889
C14	H25	1.088085
C15	H26	1.091092
C15	H28	1.087320
C15	H27	1.091152
C16	H31	1.090420
C16	H29	1.090753
C16	H30	1.087025

Total SCF energy

	Value	Units
Total Energy	-1753.69348189	Eh
Nuclear Repulsion	1541.72637402	Eh
Electronic Energy	-3295.41985591	Eh
One Electron Energy	-5478.16832362	Eh
Two Electron Energy	2182.74846771	Eh
Potential Energy	-3502.59085557	Eh
Kinetic Energy	1748.89737368	Eh
Virial Ratio	2.00274236
Dispersion correction	-0.013564035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.87651	6.48515	0.60864
y	-4.28731	4.19792	-0.08938
z	-3.00349	2.81714	-0.18635
μ [Debye]			1.63381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69348189	Eh
Final Single Point Energy	-1753.70704593
Nuclear Repulsion	1541.72637402	Eh
Dispersion correction	-0.013564035	Eh

Report data

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