Profenofos_CONF823_gas

Title:	Profenofos_CONF823_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395576
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF823_gas
Br	3.710517	-1.615229	-0.708319
Cl	-0.050392	0.850601	2.464442
S	-3.054351	-0.859688	1.232900
P	-2.919969	0.526443	-0.296029
O	-1.502182	1.303644	-0.034098
O	-3.925682	1.661833	0.169964
O	-3.065280	-0.007068	-1.663750
C	-3.094250	-2.414187	0.267520
C	-1.719531	-2.909348	-0.141675
C	-1.800284	-4.276486	-0.807035
C	-0.328900	0.633200	-0.206783
C	-4.450698	2.618494	-0.767491
C	0.461437	0.353480	0.903743
C	0.102923	0.244310	-1.466258
C	-3.415568	3.608114	-1.256583
C	1.668605	-0.312792	0.758182
C	1.305941	-0.422625	-1.622885
C	2.078921	-0.701718	-0.506631
H	-3.747674	-2.281131	-0.593447
H	-3.579513	-3.122686	0.941845
H	-1.264412	-2.192917	-0.827344
H	-1.072000	-2.955414	0.736411
H	-0.810340	-4.625874	-1.098328
H	-2.228909	-5.024144	-0.137632
H	-2.415902	-4.245400	-1.707035
H	-4.908956	2.090912	-1.606374
H	-5.241629	3.129559	-0.220978
H	-0.510633	0.463572	-2.328859
H	-2.907521	4.098482	-0.427561
H	-2.665902	3.137481	-1.891431
H	-3.910423	4.376310	-1.851646
H	2.269199	-0.522933	1.631908
H	1.628840	-0.721698	-2.610038

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880767
Cl2	C13	1.716065
S3	C8	1.830305
S3	P4	2.068101
P4	O6	1.586732
P4	O7	1.475266
P4	O5	1.637916
O5	C11	1.362316
O6	C12	1.438633
C8	H20	1.091863
C8	H19	1.089005
C8	C9	1.517392
C9	C10	1.522594
C9	H22	1.091995
C9	H21	1.091123
C10	H23	1.089455
C10	H24	1.091243
C10	H25	1.090849
C11	C14	1.387077
C11	C13	1.391454
C12	C15	1.513292
C12	H27	1.088777
C12	H26	1.091819
C13	C16	1.386492
C14	C17	1.384408
C14	H28	1.081021
C15	H29	1.088967
C15	H31	1.090462
C15	H30	1.089278
C16	C18	1.385415
C16	H32	1.080865
C17	C18	1.386151
C17	H33	1.080824

Total SCF energy

	Value	Units
Total Energy	-4428.04536537	Eh
Nuclear Repulsion	2287.15155305	Eh
Electronic Energy	-6715.19691843	Eh
One Electron Energy	-10686.14752243	Eh
Two Electron Energy	3970.95060400	Eh
Potential Energy	-8847.51391125	Eh
Kinetic Energy	4419.46854588	Eh
Virial Ratio	2.00194069
Dispersion correction	-0.018451836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.06037	59.66095	-0.39943
y	6.36246	-6.27459	0.08787
z	-7.54316	7.25847	-0.28469
μ [Debye]			1.26660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04536537	Eh
Final Single Point Energy	-4428.06381721
Nuclear Repulsion	2287.15155305	Eh
Dispersion correction	-0.018451836	Eh

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