Prothiofos_CONF26_gas

Title:	Prothiofos_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394404
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_CONF26_gas
Cl	-0.608562	1.366575	-2.270036
Cl	-4.807155	-1.438258	-0.459061
S	1.939851	-0.550781	-0.670888
S	1.581821	-0.140467	2.701920
P	1.568325	0.683702	0.978959
O	0.178382	1.456034	0.556850
O	2.569916	1.906513	0.843911
C	1.950576	-2.217780	0.079320
C	0.566188	-2.822334	0.226844
C	-0.170309	-3.005711	-1.089756
C	-0.972902	0.766043	0.335182
C	2.839379	2.585252	-0.394794
C	-1.462815	0.650242	-0.961734
C	-1.687087	0.206820	1.384593
C	4.275989	2.354977	-0.797971
C	-2.646514	-0.025051	-1.211020
C	-2.868091	-0.473876	1.146431
C	-3.336798	-0.590116	-0.152001
H	2.471192	-2.159197	1.034273
H	2.568376	-2.804430	-0.603786
H	0.688777	-3.791423	0.719747
H	-0.021225	-2.208292	0.912047
H	0.371644	-3.676058	-1.759331
H	-1.159916	-3.430503	-0.925705
H	-0.304518	-2.055623	-1.607129
H	2.155120	2.261503	-1.183422
H	2.641799	3.642073	-0.213945
H	-1.311472	0.311628	2.392891
H	4.463307	1.301923	-1.003524
H	4.498465	2.921432	-1.702623
H	4.961990	2.683561	-0.018265
H	-3.017986	-0.110099	-2.222164
H	-3.419778	-0.907517	1.968086

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	1.718876
Cl2	C18	1.724987
S3	C8	1.828063
S3	P5	2.093794
S4	P5	1.909982
P5	O7	1.586408
P5	O6	1.645179
O6	C11	1.360397
O7	C12	1.437945
C8	H20	1.092002
C8	C9	1.517820
C8	H19	1.089224
C9	H21	1.094127
C9	H22	1.091607
C9	C10	1.519701
C10	H23	1.091517
C10	H25	1.090117
C10	H24	1.089350
C11	C14	1.387103
C11	C13	1.391192
C12	H27	1.090236
C12	C15	1.509777
C12	H26	1.093141
C13	C16	1.385391
C14	H28	1.081081
C14	C17	1.383777
C15	H29	1.089157
C15	H30	1.090304
C15	H31	1.089269
C16	H32	1.080572
C16	C18	1.384670
C17	C18	1.385324
C17	H33	1.080518

Total SCF energy

	Value	Units
Total Energy	-2636.99065899	Eh
Nuclear Repulsion	2199.21867696	Eh
Electronic Energy	-4836.20933595	Eh
One Electron Energy	-8009.82882158	Eh
Two Electron Energy	3173.61948563	Eh
Potential Energy	-5268.05314419	Eh
Kinetic Energy	2631.06248519	Eh
Virial Ratio	2.00225315
Dispersion correction	-0.020730060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82360	-20.55771	0.26589
y	-8.31263	8.12507	-0.18756
z	-1.19040	0.40586	-0.78454
μ [Debye]			2.15884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99065899	Eh
Final Single Point Energy	-2637.01138905
Nuclear Repulsion	2199.21867696	Eh
Dispersion correction	-0.020730060	Eh

Report data

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