Prothiofos_CONF112_gas

Title:	Prothiofos_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394460
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_CONF112_gas
Cl	-0.999052	0.815195	-2.638303
Cl	-5.395607	0.084989	0.354193
S	1.321312	-1.272497	-1.126324
S	1.554046	-0.409945	2.172230
P	1.530295	0.173803	0.340894
O	0.334008	1.209920	-0.073540
O	2.780478	1.041250	-0.133437
C	2.035362	-2.728052	-0.289750
C	3.549182	-2.703407	-0.189047
C	4.082630	-4.000958	0.401513
C	-0.989733	0.906061	0.053277
C	3.483178	1.921259	0.755607
C	-1.748771	0.713588	-1.096486
C	-1.602580	0.843113	1.295057
C	2.687088	3.155535	1.114004
C	-3.108186	0.461452	-1.008211
C	-2.959379	0.587961	1.394227
C	-3.702330	0.396466	0.240963
H	1.696641	-3.567213	-0.901504
H	1.565835	-2.824315	0.690216
H	3.977005	-2.531800	-1.178759
H	3.855842	-1.862081	0.435876
H	5.169600	-3.979636	0.473676
H	3.689701	-4.171415	1.404577
H	3.811345	-4.861548	-0.212261
H	3.771893	1.372099	1.654944
H	4.390533	2.187238	0.215166
H	-1.012296	0.998356	2.187017
H	3.320343	3.838586	1.680843
H	2.337027	3.678529	0.225134
H	1.825798	2.914625	1.736484
H	-3.691311	0.315985	-1.906186
H	-3.433242	0.540174	2.364191

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	1.717441
Cl2	C18	1.725406
S3	P5	2.070794
S3	C8	1.824380
S4	P5	1.922269
P5	O6	1.635970
P5	O7	1.593867
O6	C11	1.364076
O7	C12	1.434783
C8	H19	1.092321
C8	C9	1.517366
C8	H20	1.090897
C9	C10	1.522158
C9	H21	1.091793
C9	H22	1.091970
C10	H23	1.089571
C10	H24	1.090682
C10	H25	1.091297
C11	C14	1.386204
C11	C13	1.391093
C12	C15	1.511835
C12	H27	1.089089
C12	H26	1.092584
C13	C16	1.385415
C14	H28	1.080800
C14	C17	1.384139
C15	H29	1.090356
C15	H31	1.089651
C15	H30	1.089108
C16	C18	1.384798
C16	H32	1.080534
C17	H33	1.080583
C17	C18	1.385159

Total SCF energy

	Value	Units
Total Energy	-2636.99324164	Eh
Nuclear Repulsion	2129.36453848	Eh
Electronic Energy	-4766.35778013	Eh
One Electron Energy	-7870.47060647	Eh
Two Electron Energy	3104.11282634	Eh
Potential Energy	-5268.05161042	Eh
Kinetic Energy	2631.05836877	Eh
Virial Ratio	2.00225570
Dispersion correction	-0.017156059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.06603	-35.24432	0.82171
y	-8.92390	8.90473	-0.01917
z	11.02391	-10.87790	0.14601
μ [Debye]			2.12190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99324164	Eh
Final Single Point Energy	-2637.0103977
Nuclear Repulsion	2129.36453848	Eh
Dispersion correction	-0.017156059	Eh

Report data

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