Prothiofos_CONF159_gas

Title:	Prothiofos_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394442
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_CONF159_gas
Cl	-1.464188	-1.885924	-1.399223
Cl	-5.401035	1.041896	0.771394
S	2.811808	-0.550610	-1.088400
S	0.949568	-0.067094	1.764199
P	1.399982	0.504148	-0.008323
O	0.140358	0.527511	-1.049497
O	1.934385	2.005110	-0.178903
C	2.333727	-2.267865	-0.663876
C	3.123211	-2.824072	0.506712
C	2.696364	-4.249784	0.826904
C	-1.139895	0.667863	-0.602953
C	2.687537	2.661982	0.850632
C	-2.014991	-0.404989	-0.719980
C	-1.592629	1.856306	-0.052626
C	4.084892	2.105780	1.004003
C	-3.331516	-0.292303	-0.305213
C	-2.903931	1.981257	0.370659
C	-3.764560	0.902468	0.243664
H	2.510052	-2.842092	-1.574956
H	1.260973	-2.301600	-0.472178
H	4.190264	-2.791681	0.275259
H	2.967324	-2.184384	1.376448
H	3.269808	-4.650487	1.662317
H	1.641679	-4.292477	1.102278
H	2.844957	-4.916938	-0.023849
H	2.716780	3.706806	0.543877
H	2.141277	2.598570	1.794566
H	-0.913685	2.693851	0.035791
H	4.073011	1.087698	1.391813
H	4.623258	2.107943	0.056987
H	4.640616	2.723374	1.710083
H	-4.004589	-1.132224	-0.401256
H	-3.251231	2.909688	0.800799

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	1.719861
Cl2	C18	1.725106
S3	C8	1.832416
S3	P5	2.066962
S4	P5	1.915992
P5	O7	1.602364
P5	O6	1.634393
O6	C11	1.363139
O7	C12	1.434803
C8	C9	1.517540
C8	H19	1.091281
C8	H20	1.090269
C9	H22	1.090845
C9	C10	1.522293
C9	H21	1.092347
C10	H23	1.089640
C10	H25	1.091309
C10	H24	1.090878
C11	C14	1.385722
C11	C13	1.389424
C12	C15	1.511782
C12	H26	1.089317
C12	H27	1.092443
C13	C16	1.384907
C14	H28	1.081787
C14	C17	1.383581
C15	H29	1.089508
C15	H31	1.090321
C15	H30	1.089349
C16	H32	1.080610
C16	C18	1.384294
C17	C18	1.385856
C17	H33	1.080566

Total SCF energy

	Value	Units
Total Energy	-2636.99177435	Eh
Nuclear Repulsion	2131.28242325	Eh
Electronic Energy	-4768.27419760	Eh
One Electron Energy	-7874.25262022	Eh
Two Electron Energy	3105.97842262	Eh
Potential Energy	-5268.04841734	Eh
Kinetic Energy	2631.05664299	Eh
Virial Ratio	2.00225580
Dispersion correction	-0.018114814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.28075	-34.44690	0.83385
y	-6.11732	6.44506	0.32774
z	8.41633	-8.36508	0.05125
μ [Debye]			2.28104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99177435	Eh
Final Single Point Energy	-2637.00988917
Nuclear Repulsion	2131.28242325	Eh
Dispersion correction	-0.018114814	Eh

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