Prothiofos_CONF232_gas

Title:	Prothiofos_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394408
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_CONF232_gas
Cl	-0.383680	1.314146	-2.135022
Cl	-4.450313	-1.718211	-0.379649
S	2.190142	-0.939730	-0.858016
S	2.253481	-0.574863	2.539773
P	2.037587	0.273122	0.840773
O	0.610367	1.054084	0.596019
O	3.024389	1.493808	0.604568
C	2.315929	-2.617908	-0.140937
C	0.982041	-3.237824	0.232636
C	0.011837	-3.385216	-0.927596
C	-0.552250	0.380961	0.387000
C	3.080501	2.257584	-0.612231
C	-1.145106	0.432386	-0.870585
C	-1.179954	-0.317640	1.406992
C	2.442040	3.613542	-0.430255
C	-2.348018	-0.209640	-1.112076
C	-2.379732	-0.968680	1.175579
C	-2.954725	-0.911397	-0.083378
H	2.991310	-2.573367	0.712317
H	2.809253	-3.191834	-0.928278
H	1.199049	-4.221793	0.659258
H	0.529278	-2.656041	1.036908
H	-0.908968	-3.868813	-0.603017
H	-0.259504	-2.417026	-1.348381
H	0.436662	-3.990423	-1.730655
H	4.140007	2.351183	-0.849973
H	2.610216	1.719393	-1.439458
H	-0.723253	-0.345256	2.386929
H	1.371816	3.532005	-0.251875
H	2.895097	4.154733	0.399315
H	2.588226	4.203677	-1.335436
H	-2.799993	-0.163343	-2.092499
H	-2.865039	-1.512319	1.973428

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	1.719323
Cl2	C18	1.724966
S3	C8	1.829291
S3	P5	2.092885
S4	P5	1.911096
P5	O6	1.645224
P5	O7	1.587339
O6	C11	1.359581
O7	C12	1.437742
C8	H20	1.092092
C8	C9	1.517600
C8	H19	1.089112
C9	H21	1.094209
C9	H22	1.091018
C9	C10	1.519592
C10	H25	1.091630
C10	H24	1.089990
C10	H23	1.089541
C11	C13	1.391274
C11	C14	1.386521
C12	C15	1.509758
C12	H27	1.093216
C12	H26	1.089878
C13	C16	1.384743
C14	H28	1.081487
C14	C17	1.384512
C15	H30	1.089190
C15	H29	1.088047
C15	H31	1.090405
C16	C18	1.385199
C16	H32	1.080580
C17	C18	1.385233
C17	H33	1.080569

Total SCF energy

	Value	Units
Total Energy	-2636.99091261	Eh
Nuclear Repulsion	2205.90595585	Eh
Electronic Energy	-4842.89686846	Eh
One Electron Energy	-8023.13721730	Eh
Two Electron Energy	3180.24034884	Eh
Potential Energy	-5268.04100453	Eh
Kinetic Energy	2631.05009192	Eh
Virial Ratio	2.00225797
Dispersion correction	-0.021327599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.14162	-15.13979	0.00183
y	-5.54827	5.41576	-0.13251
z	-0.45185	-0.33066	-0.78251
μ [Debye]			2.01729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99091261	Eh
Final Single Point Energy	-2637.01224021
Nuclear Repulsion	2205.90595585	Eh
Dispersion correction	-0.021327599	Eh

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