Profenofos_CONF249_gas

Title:	Profenofos_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395718
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_CONF249_gas
Br	3.784092	-1.810000	0.201146
Cl	-0.356603	1.316715	2.049380
S	-2.995921	-0.979932	0.695381
P	-2.804196	0.275428	-0.955616
O	-1.412434	1.080859	-0.646116
O	-3.836955	1.460212	-0.771610
O	-2.867978	-0.396981	-2.260377
C	-3.176260	-2.611693	-0.120257
C	-1.870230	-3.227170	-0.589860
C	-0.833291	-3.409104	0.506097
C	-0.246042	0.402173	-0.477961
C	-3.962708	2.234105	0.430381
C	0.379231	0.445652	0.763054
C	0.341724	-0.305913	-1.514619
C	-3.360014	3.607300	0.253256
C	1.583780	-0.205856	0.971094
C	1.542520	-0.967124	-1.317428
C	2.155774	-0.912038	-0.075576
H	-3.889750	-2.517276	-0.936124
H	-3.638121	-3.226285	0.655111
H	-2.120413	-4.199322	-1.025843
H	-1.463173	-2.628376	-1.405250
H	-0.515205	-2.451625	0.918528
H	-1.221151	-4.013405	1.328300
H	0.054957	-3.908929	0.120753
H	-5.031963	2.297379	0.632035
H	-3.504551	1.720541	1.280746
H	-0.144290	-0.335399	-2.480556
H	-2.282575	3.556170	0.109011
H	-3.802500	4.124584	-0.597139
H	-3.551922	4.203709	1.145576
H	2.055585	-0.161750	1.942542
H	1.990929	-1.516803	-2.132937

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	1.879981
Cl2	C13	1.718964
S3	C8	1.833148
S3	P4	2.082901
P4	O6	1.582455
P4	O7	1.469219
P4	O5	1.637532
O5	C11	1.359912
O6	C12	1.435098
C8	C9	1.518240
C8	H20	1.091895
C8	H19	1.087944
C9	H22	1.090463
C9	H21	1.094419
C9	C10	1.519692
C10	H23	1.089974
C10	H24	1.091619
C10	H25	1.089633
C11	C13	1.390315
C11	C14	1.386187
C12	H26	1.089942
C12	H27	1.093973
C12	C15	1.510059
C13	C16	1.385165
C14	H28	1.081718
C14	C17	1.384917
C15	H29	1.088254
C15	H30	1.089288
C15	H31	1.090306
C16	H32	1.080859
C16	C18	1.386141
C17	H33	1.080867
C17	C18	1.386114

Total SCF energy

	Value	Units
Total Energy	-4428.04553021	Eh
Nuclear Repulsion	2324.60736653	Eh
Electronic Energy	-6752.65289675	Eh
One Electron Energy	-10760.61439155	Eh
Two Electron Energy	4007.96149480	Eh
Potential Energy	-8847.50982578	Eh
Kinetic Energy	4419.46429557	Eh
Virial Ratio	2.00194169
Dispersion correction	-0.020548873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.61492	56.46445	-0.15047
y	7.42144	-7.49095	-0.06951
z	-4.31208	5.06318	0.75109
μ [Debye]			1.95505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04553021	Eh
Final Single Point Energy	-4428.06607909
Nuclear Repulsion	2324.60736653	Eh
Dispersion correction	-0.020548873	Eh

Report data

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