Fenthion_CONF21_gas

Title:	Fenthion_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383474
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_CONF21_gas
S	-4.334227	-0.440847	0.413417
S	2.647919	-1.503530	-1.215629
P	2.441461	0.178916	-0.324987
O	1.235325	1.136007	-0.809778
O	2.262388	0.093997	1.265541
O	3.599421	1.256095	-0.493484
C	-2.019995	0.881657	0.851965
C	-0.063164	0.743315	-0.554030
C	-2.680431	-0.007046	-0.012712
C	-0.711650	1.242425	0.565209
C	-0.711404	-0.124842	-1.410117
C	-2.020296	-0.492494	-1.135675
C	-2.709569	1.429450	2.064779
C	-4.823880	-1.564494	-0.902834
C	1.744904	-1.054294	1.928237
C	4.962708	0.852004	-0.504009
H	-0.188463	1.927751	1.220587
H	-0.202403	-0.513889	-2.280976
H	-2.512296	-1.172525	-1.816056
H	-2.052756	2.092092	2.625729
H	-3.602780	1.997149	1.794883
H	-3.031578	0.631778	2.738063
H	-4.818189	-1.078543	-1.877633
H	-5.845888	-1.862738	-0.676594
H	-4.204557	-2.459910	-0.929707
H	2.170950	-1.972608	1.523492
H	0.658520	-1.098640	1.841319
H	2.016050	-0.958596	2.977371
H	5.542393	1.721784	-0.803817
H	5.130528	0.040515	-1.213982
H	5.286644	0.532121	0.487713

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	1.798571
S1	C9	1.762047
S2	P3	1.914809
P3	O6	1.590464
P3	O4	1.614252
P3	O5	1.602828
O4	C8	1.380466
O5	C15	1.423210
O6	C16	1.421954
C7	C10	1.387137
C7	C9	1.404861
C7	C13	1.498835
C8	C11	1.380868
C8	C10	1.386485
C9	C12	1.390138
C10	H17	1.083013
C11	H18	1.081127
C11	C12	1.386970
C12	H19	1.080474
C13	H21	1.092223
C13	H20	1.088652
C13	H22	1.092374
C14	H25	1.089061
C14	H24	1.088409
C14	H23	1.089226
C15	H26	1.090245
C15	H28	1.087824
C15	H27	1.090757
C16	H31	1.091225
C16	H29	1.087399
C16	H30	1.091210

Total SCF energy

	Value	Units
Total Energy	-1753.69364201	Eh
Nuclear Repulsion	1549.74801044	Eh
Electronic Energy	-3303.44165246	Eh
One Electron Energy	-5494.04848552	Eh
Two Electron Energy	2190.60683307	Eh
Potential Energy	-3502.56336007	Eh
Kinetic Energy	1748.86971806	Eh
Virial Ratio	2.00275831
Dispersion correction	-0.013744265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32125	8.06138	-0.25987
y	-2.28060	2.08493	-0.19567
z	6.52425	-5.92670	0.59755
μ [Debye]			1.72933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69364201	Eh
Final Single Point Energy	-1753.70738628
Nuclear Repulsion	1549.74801044	Eh
Dispersion correction	-0.013744265	Eh

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