Prothiofos_CONF244_gas

Title:	Prothiofos_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394407
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_CONF244_gas
Cl	-1.049625	2.593602	0.813974
Cl	-5.028016	-0.892163	-0.018453
S	2.045267	-1.643187	-0.976213
S	1.625795	0.377148	1.765965
P	1.772727	0.244640	-0.138611
O	0.492880	0.808715	-0.998012
O	2.932116	1.076744	-0.848688
C	2.487612	-2.694904	0.454744
C	1.407564	-3.711653	0.787662
C	0.121282	-3.105348	1.322630
C	-0.784785	0.401411	-0.749006
C	3.416187	2.326581	-0.330954
C	-1.613816	1.144943	0.085541
C	-1.292603	-0.725149	-1.378713
C	2.522994	3.489647	-0.692738
C	-2.922650	0.747098	0.309403
C	-2.597964	-1.130562	-1.163502
C	-3.402063	-0.394574	-0.309067
H	2.695455	-2.044580	1.305513
H	3.418580	-3.186974	0.174149
H	1.199405	-4.327149	-0.091119
H	1.832201	-4.389674	1.534222
H	0.303099	-2.509146	2.216250
H	-0.352256	-2.453461	0.589112
H	-0.595303	-3.885764	1.577579
H	3.536800	2.248057	0.752163
H	4.405088	2.442097	-0.772801
H	-0.654491	-1.288656	-2.044716
H	1.551508	3.422228	-0.206107
H	2.993450	4.417545	-0.365577
H	2.366307	3.552484	-1.768750
H	-3.558321	1.328236	0.961910
H	-2.982382	-2.011759	-1.656786

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	1.716840
Cl2	C18	1.725043
S3	C8	1.830141
S3	P5	2.083206
S4	P5	1.914826
P5	O7	1.593985
P5	O6	1.641572
O6	C11	1.363939
O7	C12	1.436825
C8	C9	1.520236
C8	H20	1.089756
C8	H19	1.090838
C9	H21	1.092896
C9	H22	1.094249
C9	C10	1.519315
C10	H24	1.089607
C10	H23	1.089528
C10	H25	1.089744
C11	C14	1.386920
C11	C13	1.391618
C12	H26	1.092637
C12	C15	1.510432
C12	H27	1.089265
C13	C16	1.386161
C14	C17	1.383706
C14	H28	1.080873
C15	H30	1.090577
C15	H31	1.089175
C15	H29	1.088641
C16	H32	1.080539
C16	C18	1.384109
C17	H33	1.080562
C17	C18	1.385032

Total SCF energy

	Value	Units
Total Energy	-2636.98936690	Eh
Nuclear Repulsion	2172.27730534	Eh
Electronic Energy	-4809.26667224	Eh
One Electron Energy	-7956.36812524	Eh
Two Electron Energy	3147.10145300	Eh
Potential Energy	-5268.04410491	Eh
Kinetic Energy	2631.05473801	Eh
Virial Ratio	2.00225561
Dispersion correction	-0.019348765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.79055	-21.21379	0.57675
y	-10.73421	10.34639	-0.38781
z	1.01641	-1.34709	-0.33069
μ [Debye]			1.95635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9893669	Eh
Final Single Point Energy	-2637.00871567
Nuclear Repulsion	2172.27730534	Eh
Dispersion correction	-0.019348765	Eh

Report data

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