Prothiofos_CONF190_gas

Title:	Prothiofos_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394426
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_CONF190_gas
Cl	-1.097246	2.661950	0.613572
Cl	-4.891789	-1.081802	0.110154
S	2.270907	-1.620525	-0.731816
S	1.621547	0.574584	1.803326
P	1.832472	0.313849	-0.081134
O	0.550102	0.783008	-0.996694
O	2.970443	1.123283	-0.844274
C	2.065971	-2.595212	0.802589
C	0.637411	-3.016596	1.094856
C	0.059632	-3.981537	0.072888
C	-0.711131	0.344168	-0.725652
C	3.435510	2.408460	-0.402231
C	-1.584136	1.123738	0.028005
C	-1.156345	-0.862378	-1.243708
C	2.513116	3.531037	-0.815100
C	-2.874224	0.686106	0.281438
C	-2.441884	-1.310714	-0.994679
C	-3.289522	-0.535295	-0.221307
H	2.488104	-2.015709	1.622643
H	2.709259	-3.463507	0.644435
H	0.636124	-3.488801	2.081691
H	0.009064	-2.128456	1.188825
H	0.087111	-3.565683	-0.934684
H	0.615558	-4.920280	0.054188
H	-0.978980	-4.216865	0.303357
H	3.569725	2.391913	0.681996
H	4.416672	2.518724	-0.862047
H	-0.483791	-1.449712	-1.852953
H	1.549237	3.468174	-0.312956
H	2.966654	4.485097	-0.544396
H	2.342458	3.531649	-1.890775
H	-3.544870	1.296778	0.868694
H	-2.777261	-2.254313	-1.400715

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	1.716405
Cl2	C18	1.725050
S3	P5	2.087442
S3	C8	1.829320
S4	P5	1.914069
P5	O7	1.591397
P5	O6	1.644030
O6	C11	1.362627
O7	C12	1.436443
C8	C9	1.517817
C8	H20	1.092139
C8	H19	1.089270
C9	H21	1.093994
C9	C10	1.519657
C9	H22	1.091990
C10	H24	1.091165
C10	H25	1.089592
C10	H23	1.090363
C11	C14	1.386489
C11	C13	1.392073
C12	H26	1.092628
C12	C15	1.510447
C12	H27	1.089159
C13	C16	1.385668
C14	H28	1.080958
C14	C17	1.384063
C15	H30	1.090508
C15	H31	1.089129
C15	H29	1.088652
C16	H32	1.080535
C16	C18	1.384574
C17	H33	1.080612
C17	C18	1.384871

Total SCF energy

	Value	Units
Total Energy	-2636.99043061	Eh
Nuclear Repulsion	2179.34108934	Eh
Electronic Energy	-4816.33151994	Eh
One Electron Energy	-7970.33604351	Eh
Two Electron Energy	3154.00452357	Eh
Potential Energy	-5268.04898517	Eh
Kinetic Energy	2631.05855456	Eh
Virial Ratio	2.00225456
Dispersion correction	-0.019963302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13254	-18.72223	0.41032
y	-11.61620	11.22916	-0.38704
z	-1.35444	1.07975	-0.27469
μ [Debye]			1.59470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99043061	Eh
Final Single Point Energy	-2637.01039391
Nuclear Repulsion	2179.34108934	Eh
Dispersion correction	-0.019963302	Eh

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