Prothiofos_CONF45_gas

Title:	Prothiofos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394348
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_CONF45_gas
Cl	-0.415080	1.221174	-2.345790
Cl	-5.260420	-0.364032	-0.659081
S	1.342376	-1.476995	-0.764586
S	1.363068	-0.955654	2.606295
P	1.487196	-0.178635	0.865688
O	0.342248	0.916349	0.446405
O	2.788684	0.718571	0.691255
C	2.016962	-3.008928	-0.031908
C	3.521360	-3.005755	0.175761
C	4.323992	-2.814251	-1.100154
C	-0.957491	0.581138	0.213771
C	3.119777	1.426030	-0.514792
C	-1.458047	0.706301	-1.077407
C	-1.796506	0.162194	1.233824
C	2.799963	2.897585	-0.391575
C	-2.784714	0.422821	-1.351819
C	-3.123231	-0.132029	0.969386
C	-3.608001	-0.001187	-0.321831
H	1.720471	-3.784139	-0.741581
H	1.484461	-3.190254	0.901633
H	3.784811	-2.244357	0.913074
H	3.781619	-3.964656	0.633121
H	4.120785	-1.846390	-1.558826
H	5.393159	-2.866100	-0.897368
H	4.089919	-3.584105	-1.837329
H	4.189503	1.271467	-0.657071
H	2.610687	0.985152	-1.375647
H	-1.406217	0.069950	2.237946
H	3.293899	3.338312	0.473380
H	3.155465	3.418230	-1.281254
H	1.729376	3.071625	-0.308168
H	-3.164821	0.525691	-2.357900
H	-3.774675	-0.460371	1.766425

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	1.720950
Cl2	C18	1.725075
S3	P5	2.089140
S3	C8	1.827212
S4	P5	1.910204
P5	O6	1.638809
P5	O7	1.590370
O6	C11	1.362280
O7	C12	1.436896
C8	H19	1.092014
C8	C9	1.518667
C8	H20	1.089924
C9	H22	1.093803
C9	H21	1.092137
C9	C10	1.519490
C10	H24	1.089463
C10	H23	1.090150
C10	H25	1.091280
C11	C13	1.390454
C11	C14	1.385629
C12	C15	1.510939
C12	H27	1.092986
C12	H26	1.090159
C13	C16	1.384091
C14	H28	1.081247
C14	C17	1.384447
C15	H29	1.089202
C15	H31	1.087843
C15	H30	1.090404
C16	H32	1.080399
C16	C18	1.385085
C17	H33	1.080490
C17	C18	1.385411

Total SCF energy

	Value	Units
Total Energy	-2636.99243853	Eh
Nuclear Repulsion	2156.00759270	Eh
Electronic Energy	-4793.00003123	Eh
One Electron Energy	-7923.45758391	Eh
Two Electron Energy	3130.45755268	Eh
Potential Energy	-5268.04365301	Eh
Kinetic Energy	2631.05121448	Eh
Virial Ratio	2.00225812
Dispersion correction	-0.018645120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20816	-33.65294	0.55522
y	-7.47563	7.33416	-0.14147
z	0.38624	-1.16059	-0.77435
μ [Debye]			2.44845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99243853	Eh
Final Single Point Energy	-2637.01108365
Nuclear Repulsion	2156.0075927	Eh
Dispersion correction	-0.018645120	Eh

Report data

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