Prothiofos_CONF17_gas

Title:	Prothiofos_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394435
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_CONF17_gas
Cl	-0.447352	1.419208	-2.269739
Cl	-4.762457	-1.226190	-0.482782
S	1.946867	-0.830595	-0.729551
S	1.795236	-0.304867	2.643819
P	1.755738	0.470357	0.898715
O	0.403566	1.333685	0.524888
O	2.842328	1.605753	0.676726
C	1.863846	-2.476447	0.063523
C	0.450989	-2.970025	0.316958
C	-0.396481	-3.100030	-0.937893
C	-0.791840	0.721570	0.310275
C	2.996091	2.337742	-0.550959
C	-1.318922	0.695741	-0.976777
C	-1.511616	0.156249	1.352174
C	2.506864	3.756739	-0.387418
C	-2.546077	0.103605	-1.225752
C	-2.735701	-0.444537	1.113853
C	-3.241701	-0.471709	-0.175328
H	2.449062	-2.441321	0.981504
H	2.387183	-3.124904	-0.642332
H	0.536220	-3.944258	0.807724
H	-0.034733	-2.311440	1.038795
H	0.048076	-3.797990	-1.649649
H	-1.394368	-3.464944	-0.696648
H	-0.513283	-2.140310	-1.441125
H	4.061509	2.311876	-0.779587
H	2.474894	1.844812	-1.375777
H	-1.106038	0.191018	2.353954
H	3.013388	4.255371	0.438009
H	2.715922	4.318788	-1.298050
H	1.433665	3.790775	-0.210042
H	-2.946150	0.087184	-2.229383
H	-3.291396	-0.885627	1.928905

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	1.718950
Cl2	C18	1.725244
S3	C8	1.828849
S3	P5	2.092906
S4	P5	1.909953
P5	O6	1.647256
P5	O7	1.587161
O6	C11	1.360051
O7	C12	1.437589
C8	C9	1.517898
C8	H20	1.092067
C8	H19	1.089220
C9	H21	1.094187
C9	H22	1.091196
C9	C10	1.519789
C10	H23	1.091502
C10	H25	1.089930
C10	H24	1.089559
C11	C13	1.391038
C11	C14	1.386802
C12	C15	1.509848
C12	H26	1.089980
C12	H27	1.093138
C13	C16	1.385108
C14	C17	1.384242
C14	H28	1.081326
C15	H29	1.089280
C15	H31	1.088291
C15	H30	1.090346
C16	H32	1.080557
C16	C18	1.385016
C17	C18	1.385194
C17	H33	1.080586

Total SCF energy

	Value	Units
Total Energy	-2636.99085180	Eh
Nuclear Repulsion	2206.52908413	Eh
Electronic Energy	-4843.51993593	Eh
One Electron Energy	-8024.39915136	Eh
Two Electron Energy	3180.87921542	Eh
Potential Energy	-5268.04367333	Eh
Kinetic Energy	2631.05282153	Eh
Virial Ratio	2.00225690
Dispersion correction	-0.021307254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.74878	-14.71853	0.03025
y	-5.77879	5.65443	-0.12435
z	0.40707	-1.16286	-0.75580
μ [Debye]			1.94843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9908518	Eh
Final Single Point Energy	-2637.01215905
Nuclear Repulsion	2206.52908413	Eh
Dispersion correction	-0.021307254	Eh

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