Prothiofos_CONF178_gas

Title:	Prothiofos_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394432
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF178_gas
Cl	-0.554937	1.769753	-2.113654
Cl	-4.838654	-1.068457	-0.563605
S	1.835805	-0.567173	-0.952147
S	1.795930	-0.526080	2.461473
P	1.689039	0.489650	0.847201
O	0.328296	1.393781	0.654281
O	2.767621	1.652419	0.749694
C	1.710522	-2.302223	-0.398459
C	0.280146	-2.768995	-0.201242
C	0.226301	-4.245522	0.165914
C	-0.871853	0.812387	0.386557
C	2.869886	2.557341	-0.359853
C	-1.406415	0.908190	-0.894464
C	-1.583519	0.151351	1.375915
C	4.092223	3.415152	-0.142165
C	-2.631073	0.332903	-1.190865
C	-2.808656	-0.426687	1.090908
C	-3.318848	-0.339848	-0.194250
H	2.303732	-2.421076	0.508361
H	2.203179	-2.864783	-1.194283
H	-0.185037	-2.178106	0.589101
H	-0.295706	-2.582680	-1.110292
H	0.671077	-4.870802	-0.609906
H	0.759474	-4.441682	1.097021
H	-0.803704	-4.574157	0.301350
H	2.959432	1.992670	-1.292671
H	1.967219	3.167684	-0.420402
H	-1.169220	0.092232	2.373002
H	4.014209	3.986803	0.781739
H	4.997768	2.811609	-0.099073
H	4.194112	4.120037	-0.967113
H	-3.038212	0.410306	-2.188818
H	-3.360052	-0.942297	1.864029

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.718642
Cl2	C18	1.725429
S3	C8	1.825559
S3	P5	2.091905
S4	P5	1.910237
P5	O6	1.645081
P5	O7	1.588987
O6	C11	1.360166
O7	C12	1.435422
C8	H19	1.090113
C8	H20	1.092026
C8	C9	1.517480
C9	C10	1.522444
C9	H22	1.092104
C9	H21	1.090957
C10	H25	1.089612
C10	H23	1.091191
C10	H24	1.090739
C11	C13	1.391384
C11	C14	1.386458
C12	C15	1.509084
C12	H26	1.094085
C12	H27	1.091326
C13	C16	1.385134
C14	H28	1.081352
C14	C17	1.384311
C15	H30	1.089097
C15	H29	1.089252
C15	H31	1.089855
C16	C18	1.385233
C16	H32	1.080585
C17	C18	1.385449
C17	H33	1.080559

Total SCF energy

	Value	Units
Total Energy	-2636.99192759	Eh
Nuclear Repulsion	2172.42935594	Eh
Electronic Energy	-4809.42128353	Eh
One Electron Energy	-7956.25459547	Eh
Two Electron Energy	3146.83331194	Eh
Potential Energy	-5268.04119488	Eh
Kinetic Energy	2631.04926729	Eh
Virial Ratio	2.00225867
Dispersion correction	-0.019269731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91584	-19.84719	0.06864
y	-9.76454	9.74468	-0.01986
z	2.54544	-3.31245	-0.76701
μ [Debye]			1.95802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99192759	Eh
Final Single Point Energy	-2637.01119732
Nuclear Repulsion	2172.42935594	Eh
Dispersion correction	-0.019269731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License