Prothiofos_CONF67_gas

Title:	Prothiofos_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394301
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_CONF67_gas
Cl	-1.466933	-1.924313	0.969615
Cl	-5.261406	1.706476	-0.092630
S	3.004549	-0.802930	-0.951478
S	1.288789	0.465626	1.729449
P	1.441067	0.312036	-0.173214
O	0.159407	-0.352827	-0.939088
O	1.574296	1.682094	-0.999208
C	3.269231	-2.027144	0.375595
C	2.271109	-3.169147	0.367914
C	2.591311	-4.186681	1.454373
C	-1.095047	0.147508	-0.723566
C	2.174565	2.851779	-0.422486
C	-1.963577	-0.501696	0.147068
C	-1.529796	1.274555	-1.404053
C	3.673122	2.728250	-0.265479
C	-3.250563	-0.024834	0.339506
C	-2.811957	1.760289	-1.217939
C	-3.662044	1.109078	-0.339434
H	3.268173	-1.496966	1.329463
H	4.284662	-2.389161	0.200746
H	1.265975	-2.772982	0.518058
H	2.272983	-3.648321	-0.613117
H	2.557785	-3.732071	2.445248
H	1.873056	-5.005887	1.443900
H	3.584239	-4.619143	1.320662
H	1.920382	3.658307	-1.109245
H	1.701903	3.062864	0.539107
H	-0.859441	1.765905	-2.094721
H	4.156124	2.467770	-1.206361
H	4.077097	3.683673	0.070437
H	3.938601	1.977515	0.478038
H	-3.919015	-0.534922	1.018110
H	-3.144874	2.638570	-1.752139

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	1.716706
Cl2	C18	1.725038
S3	C8	1.824796
S3	P5	2.072033
S4	P5	1.914916
P5	O6	1.634398
P5	O7	1.605327
O6	C11	1.367640
O7	C12	1.435651
C8	H19	1.091308
C8	H20	1.092121
C8	C9	1.516732
C9	H22	1.091803
C9	C10	1.522596
C9	H21	1.090772
C10	H25	1.091242
C10	H23	1.090700
C10	H24	1.089540
C11	C13	1.390616
C11	C14	1.386472
C12	H27	1.092075
C12	C15	1.511815
C12	H26	1.089373
C13	C16	1.385916
C14	C17	1.383659
C14	H28	1.080659
C15	H31	1.089449
C15	H30	1.090352
C15	H29	1.089220
C16	H32	1.080519
C16	C18	1.384208
C17	C18	1.385097
C17	H33	1.080547

Total SCF energy

	Value	Units
Total Energy	-2636.99261380	Eh
Nuclear Repulsion	2139.24558358	Eh
Electronic Energy	-4776.23819738	Eh
One Electron Energy	-7890.29086131	Eh
Two Electron Energy	3114.05266393	Eh
Potential Energy	-5268.04981335	Eh
Kinetic Energy	2631.05719955	Eh
Virial Ratio	2.00225590
Dispersion correction	-0.018068261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.11616	-32.31999	0.79617
y	-4.80695	5.14357	0.33662
z	1.29445	-1.72145	-0.42700
μ [Debye]			2.45060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9926138	Eh
Final Single Point Energy	-2637.01068206
Nuclear Repulsion	2139.24558358	Eh
Dispersion correction	-0.018068261	Eh

Report data

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