Profenofos_CONF570_gas

Title:	Profenofos_CONF570_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395653
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_CONF570_gas
Br	4.315857	-0.741643	-0.487888
Cl	0.025970	2.676768	-0.942277
S	-3.049553	-1.506692	1.128850
P	-2.590802	0.216303	0.077927
O	-1.315114	0.828608	0.898064
O	-3.722443	1.227179	0.541798
O	-2.364230	0.036586	-1.364539
C	-3.470758	-2.632940	-0.253363
C	-2.263411	-3.305099	-0.880119
C	-2.684151	-4.264547	-1.985408
C	-0.049212	0.448104	0.569110
C	-3.821797	2.543402	-0.036493
C	0.706509	1.240796	-0.286653
C	0.508788	-0.698708	1.109299
C	-3.359130	3.593683	0.944267
C	2.010658	0.894492	-0.599111
C	1.809512	-1.059421	0.801151
C	2.551155	-0.259392	-0.053866
H	-4.049946	-2.083596	-0.994398
H	-4.139066	-3.367932	0.199257
H	-1.596590	-2.542687	-1.283465
H	-1.705948	-3.841803	-0.109251
H	-1.817141	-4.755256	-2.426567
H	-3.348421	-5.045400	-1.611101
H	-3.206173	-3.739989	-2.786654
H	-3.255631	2.597003	-0.968988
H	-4.874357	2.677427	-0.286110
H	-0.083568	-1.310313	1.776337
H	-3.907860	3.525858	1.882813
H	-2.295168	3.503432	1.155425
H	-3.535891	4.584038	0.523386
H	2.586116	1.522266	-1.264508
H	2.233315	-1.956711	1.229267

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	1.880190
Cl2	C13	1.719009
S3	P4	2.069687
S3	C8	1.832037
P4	O6	1.586713
P4	O7	1.471170
P4	O5	1.635519
O5	C11	1.362168
O6	C12	1.441088
C8	H19	1.089206
C8	H20	1.091656
C8	C9	1.517336
C9	H22	1.092270
C9	H21	1.090234
C9	C10	1.522901
C10	H25	1.090717
C10	H24	1.091372
C10	H23	1.089552
C11	C14	1.385044
C11	C13	1.389894
C12	H26	1.092229
C12	H27	1.090025
C12	C15	1.509649
C13	C16	1.385049
C14	C17	1.384540
C14	H28	1.081613
C15	H30	1.088461
C15	H31	1.090499
C15	H29	1.089300
C16	H32	1.080743
C16	C18	1.385957
C17	H33	1.080750
C17	C18	1.386050

Total SCF energy

	Value	Units
Total Energy	-4428.04557747	Eh
Nuclear Repulsion	2246.71215700	Eh
Electronic Energy	-6674.75773448	Eh
One Electron Energy	-10605.24658704	Eh
Two Electron Energy	3930.48885256	Eh
Potential Energy	-8847.52193012	Eh
Kinetic Energy	4419.47635265	Eh
Virial Ratio	2.00193897
Dispersion correction	-0.017335836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.21529	67.67581	-0.53948
y	-6.25564	6.03222	-0.22343
z	1.34960	-0.98413	0.36547
μ [Debye]			1.75094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04557747	Eh
Final Single Point Energy	-4428.06291331
Nuclear Repulsion	2246.712157	Eh
Dispersion correction	-0.017335836	Eh

Report data

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