Profenofos_CONF578_gas

Title:	Profenofos_CONF578_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395650
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_CONF578_gas
Br	4.149969	-0.922486	-0.632342
Cl	-0.063448	2.597634	-0.988080
S	-3.244036	-1.473781	1.122321
P	-2.714840	0.250628	0.104362
O	-1.397563	0.794103	0.909381
O	-3.795636	1.296836	0.609773
O	-2.511907	0.091049	-1.344245
C	-3.511866	-2.609407	-0.290185
C	-2.234955	-3.234914	-0.820774
C	-2.535245	-4.236196	-1.928509
C	-0.155383	0.377913	0.537584
C	-3.856216	2.621082	0.041859
C	0.595292	1.145898	-0.345320
C	0.387253	-0.783116	1.063319
C	-3.288034	3.645181	0.994700
C	1.880181	0.764186	-0.694109
C	1.669015	-1.178926	0.719389
C	2.407399	-0.399783	-0.157530
H	-4.052423	-2.079810	-1.073220
H	-4.183434	-3.370742	0.111491
H	-1.578948	-2.449496	-1.197666
H	-1.704762	-3.728566	-0.003213
H	-3.038229	-3.758015	-2.769907
H	-1.617335	-4.684001	-2.308077
H	-3.175041	-5.047009	-1.575943
H	-3.339396	2.647666	-0.919928
H	-4.912564	2.808706	-0.150011
H	-0.201924	-1.375844	1.750209
H	-3.794561	3.612820	1.958473
H	-2.222175	3.495344	1.155989
H	-3.427060	4.642389	0.575842
H	2.451907	1.374052	-1.379148
H	2.081777	-2.085791	1.138132

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	1.880217
Cl2	C13	1.718900
S3	P4	2.071201
S3	C8	1.832090
P4	O6	1.586856
P4	O7	1.471431
P4	O5	1.636655
O5	C11	1.361785
O6	C12	1.442159
C8	C9	1.517658
C8	H19	1.088953
C8	H20	1.091778
C9	H21	1.090538
C9	H22	1.092338
C9	C10	1.523094
C10	H23	1.090688
C10	H25	1.091357
C10	H24	1.089569
C11	C13	1.390264
C11	C14	1.385222
C12	H26	1.092174
C12	H27	1.089903
C12	C15	1.509806
C13	C16	1.385026
C14	C17	1.384871
C14	H28	1.081792
C15	H31	1.090502
C15	H29	1.089254
C15	H30	1.088357
C16	C18	1.385893
C16	H32	1.080780
C17	C18	1.386096
C17	H33	1.080797

Total SCF energy

	Value	Units
Total Energy	-4428.04561643	Eh
Nuclear Repulsion	2254.83201471	Eh
Electronic Energy	-6682.87763115	Eh
One Electron Energy	-10621.47483722	Eh
Two Electron Energy	3938.59720608	Eh
Potential Energy	-8847.51659794	Eh
Kinetic Energy	4419.47098151	Eh
Virial Ratio	2.00194019
Dispersion correction	-0.017690935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.91688	65.45523	-0.46165
y	-4.15519	3.94049	-0.21470
z	3.08140	-2.71848	0.36292
μ [Debye]			1.58923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04561643	Eh
Final Single Point Energy	-4428.06330737
Nuclear Repulsion	2254.83201471	Eh
Dispersion correction	-0.017690935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License