Profenofos_CONF346_gas

Title:	Profenofos_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395708
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_CONF346_gas
Br	4.409390	-1.177237	-0.368481
Cl	0.425932	1.038898	2.709477
S	-2.589482	-0.954565	-1.017985
P	-2.323084	1.078485	-0.734430
O	-1.040552	1.281550	0.244798
O	-3.406188	1.604146	0.307267
O	-2.245058	1.734240	-2.048168
C	-3.019760	-1.622053	0.631633
C	-1.853852	-1.839380	1.580791
C	-0.741750	-2.709426	1.018428
C	0.189259	0.747805	0.037573
C	-4.619686	2.219575	-0.157491
C	0.994832	0.560399	1.158279
C	0.678002	0.390938	-1.211885
C	-5.620141	1.214560	-0.683565
C	2.253265	-0.005232	1.042119
C	1.933997	-0.179822	-1.336624
C	2.711492	-0.384502	-0.208838
H	-3.496945	-2.573904	0.388998
H	-3.783364	-0.985315	1.076549
H	-1.458409	-0.878417	1.908859
H	-2.266260	-2.308412	2.479268
H	-1.113708	-3.692802	0.725168
H	-0.277423	-2.256832	0.142306
H	0.040638	-2.860111	1.761399
H	-5.016078	2.739914	0.713330
H	-4.384541	2.966383	-0.917578
H	0.089921	0.571937	-2.101330
H	-6.548367	1.729218	-0.932984
H	-5.264441	0.718787	-1.585999
H	-5.852611	0.452736	0.060583
H	2.856398	-0.145721	1.928017
H	2.294895	-0.456716	-2.316938

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	1.880631
Cl2	C13	1.720123
S3	P4	2.069943
S3	C8	1.830825
P4	O7	1.470378
P4	O6	1.592032
P4	O5	1.626349
O5	C11	1.356562
O6	C12	1.437821
C8	H20	1.089255
C8	C9	1.519037
C8	H19	1.092061
C9	H21	1.089703
C9	H22	1.094227
C9	C10	1.519869
C10	H24	1.089968
C10	H25	1.089423
C10	H23	1.091505
C11	C14	1.388297
C11	C13	1.392857
C12	C15	1.512521
C12	H26	1.089132
C12	H27	1.091214
C13	C16	1.384588
C14	H28	1.081532
C14	C17	1.385226
C15	H29	1.090269
C15	H30	1.089358
C15	H31	1.090034
C16	H32	1.080889
C16	C18	1.385175
C17	C18	1.385025
C17	H33	1.080710

Total SCF energy

	Value	Units
Total Energy	-4428.04417027	Eh
Nuclear Repulsion	2287.08519940	Eh
Electronic Energy	-6715.12936968	Eh
One Electron Energy	-10685.55815372	Eh
Two Electron Energy	3970.42878404	Eh
Potential Energy	-8847.49788663	Eh
Kinetic Energy	4419.45371636	Eh
Virial Ratio	2.00194378
Dispersion correction	-0.019998795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.43019	70.29921	-1.13098
y	2.16788	-2.79330	-0.62542
z	3.48187	-2.75621	0.72566
μ [Debye]			3.76739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04417027	Eh
Final Single Point Energy	-4428.06416907
Nuclear Repulsion	2287.0851994	Eh
Dispersion correction	-0.019998795	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License