Prothiofos_CONF634_gas

Title:	Prothiofos_CONF634_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394305
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_CONF634_gas
Cl	-0.482702	-1.041360	-2.088784
Cl	-4.794832	1.890080	-0.832191
S	2.804354	-1.608597	1.256568
S	1.392678	0.988811	2.748428
P	1.429498	-0.078939	1.160055
O	0.068802	-0.927941	0.804454
O	1.658410	0.709797	-0.214919
C	2.494324	-2.618968	-0.239234
C	3.122761	-2.077888	-1.510910
C	2.919746	-3.045667	-2.669659
C	-1.059591	-0.260254	0.430607
C	1.821932	2.131112	-0.319366
C	-1.440637	-0.239708	-0.906364
C	-1.846896	0.380934	1.374968
C	0.499612	2.816207	-0.572975
C	-2.596458	0.415906	-1.298204
C	-3.000093	1.044415	0.994079
C	-3.363156	1.062051	-0.342994
H	1.421659	-2.772099	-0.348018
H	2.928222	-3.586706	0.022532
H	2.684460	-1.110523	-1.754547
H	4.188599	-1.907137	-1.346034
H	1.859767	-3.223824	-2.857852
H	3.355294	-2.653438	-3.588092
H	3.385491	-4.012330	-2.471149
H	2.293943	2.519765	0.585099
H	2.508660	2.280738	-1.152388
H	-1.548850	0.354321	2.413880
H	-0.173072	2.710312	0.278183
H	0.666935	3.881887	-0.734114
H	0.006469	2.416335	-1.458585
H	-2.888750	0.424244	-2.338506
H	-3.608967	1.544407	1.733632

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	1.720001
Cl2	C18	1.724715
S3	P5	2.058980
S3	C8	1.831500
S4	P5	1.914256
P5	O7	1.601580
P5	O6	1.642787
O6	C11	1.363392
O7	C12	1.434498
C8	C9	1.518177
C8	H20	1.092385
C8	H19	1.088987
C9	H22	1.091948
C9	C10	1.523322
C9	H21	1.089615
C10	H24	1.089525
C10	H23	1.091198
C10	H25	1.091220
C11	C14	1.386647
C11	C13	1.390363
C12	H27	1.089912
C12	H26	1.091743
C12	C15	1.510696
C13	C16	1.385385
C14	C17	1.383888
C14	H28	1.081147
C15	H29	1.090040
C15	H31	1.089676
C15	H30	1.090705
C16	H32	1.080617
C16	C18	1.384830
C17	C18	1.385601
C17	H33	1.080582

Total SCF energy

	Value	Units
Total Energy	-2636.99161060	Eh
Nuclear Repulsion	2178.52031695	Eh
Electronic Energy	-4815.51192755	Eh
One Electron Energy	-7968.33110683	Eh
Two Electron Energy	3152.81917928	Eh
Potential Energy	-5268.03841314	Eh
Kinetic Energy	2631.04680254	Eh
Virial Ratio	2.00225948
Dispersion correction	-0.020738603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.51685	-21.41422	0.10263
y	-3.88562	3.85588	-0.02974
z	-9.32257	8.24757	-1.07500
μ [Debye]			2.74590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9916106	Eh
Final Single Point Energy	-2637.0123492
Nuclear Repulsion	2178.52031695	Eh
Dispersion correction	-0.020738603	Eh

Report data

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