Profenofos_CONF456_gas

Title:	Profenofos_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395678
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_CONF456_gas
Br	4.775561	0.999613	-0.653902
Cl	0.251988	1.434264	2.453661
S	-3.716930	-0.962205	0.774890
P	-2.088345	-0.234793	-0.263674
O	-0.847818	-0.639779	0.708038
O	-2.138386	1.339919	-0.027586
O	-1.962567	-0.700355	-1.657480
C	-3.905943	-2.579271	-0.060853
C	-2.891693	-3.619991	0.378739
C	-3.161050	-4.969219	-0.273023
C	0.420192	-0.258790	0.367070
C	-2.653947	2.227926	-1.032085
C	1.065987	0.708100	1.128934
C	1.082272	-0.844164	-0.700395
C	-4.160045	2.165371	-1.152674
C	2.368030	1.081656	0.832956
C	2.380801	-0.476377	-1.007423
C	3.014038	0.487736	-0.239168
H	-3.877817	-2.417643	-1.137992
H	-4.919437	-2.891581	0.198437
H	-1.886250	-3.283275	0.119822
H	-2.915327	-3.713153	1.466103
H	-3.107631	-4.903341	-1.360437
H	-2.429039	-5.709843	0.047611
H	-4.149407	-5.350488	-0.011690
H	-2.332704	3.218926	-0.714662
H	-2.179126	2.011386	-1.990724
H	0.576817	-1.593681	-1.292768
H	-4.645747	2.340543	-0.193488
H	-4.496434	2.935790	-1.847104
H	-4.497530	1.203804	-1.538115
H	2.856885	1.833261	1.436546
H	2.886084	-0.939581	-1.842830

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	1.880688
Cl2	C13	1.716045
S3	C8	1.830053
S3	P4	2.063985
P4	O6	1.593097
P4	O5	1.627005
P4	O7	1.474877
O5	C11	1.367209
O6	C12	1.436446
C8	H19	1.089561
C8	H20	1.091760
C8	C9	1.518237
C9	H22	1.091603
C9	C10	1.522420
C9	H21	1.091481
C10	H24	1.089573
C10	H23	1.090717
C10	H25	1.091105
C11	C14	1.385819
C11	C13	1.390095
C12	H27	1.091482
C12	H26	1.089053
C12	C15	1.512212
C13	C16	1.386529
C14	C17	1.384092
C14	H28	1.080817
C15	H30	1.090383
C15	H31	1.089528
C15	H29	1.089325
C16	H32	1.080838
C16	C18	1.385466
C17	H33	1.080636
C17	C18	1.385900

Total SCF energy

	Value	Units
Total Energy	-4428.04601120	Eh
Nuclear Repulsion	2223.62876581	Eh
Electronic Energy	-6651.67477702	Eh
One Electron Energy	-10559.17074810	Eh
Two Electron Energy	3907.49597108	Eh
Potential Energy	-8847.52012760	Eh
Kinetic Energy	4419.47411640	Eh
Virial Ratio	2.00193957
Dispersion correction	-0.016551787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.82571	75.04700	-0.77871
y	-27.17588	27.00341	-0.17247
z	-5.18978	4.94388	-0.24591
μ [Debye]			2.12145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0460112	Eh
Final Single Point Energy	-4428.06256299
Nuclear Repulsion	2223.62876581	Eh
Dispersion correction	-0.016551787	Eh

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