Profenofos_CONF174_water

Title:	Profenofos_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395336
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_CONF174_water
Br	4.787870	-0.096505	0.356662
Cl	-0.130611	1.921825	1.804602
S	-1.905840	-1.374080	0.418752
P	-2.136185	-0.041748	-1.148939
O	-0.990285	1.062994	-0.823808
O	-3.444565	0.833811	-1.004435
O	-2.074045	-0.676406	-2.485251
C	-2.617011	-2.894687	-0.319074
C	-4.125229	-2.875242	-0.479182
C	-4.885482	-2.734643	0.827354
C	0.319311	0.755388	-0.580341
C	-3.715336	1.879670	-0.041825
C	0.864773	1.136604	0.639946
C	1.111365	0.116443	-1.519094
C	-3.968479	1.367791	1.354020
C	2.198217	0.892769	0.925008
C	2.444251	-0.142887	-1.243899
C	2.975673	0.247433	-0.024195
H	-2.313131	-3.677360	0.378131
H	-2.108128	-3.083707	-1.261745
H	-4.420561	-2.088409	-1.177331
H	-4.395274	-3.819566	-0.960281
H	-4.613237	-3.524565	1.529470
H	-4.687063	-1.776775	1.310289
H	-5.960214	-2.798230	0.657207
H	-2.902067	2.605377	-0.055685
H	-4.604552	2.370517	-0.431909
H	0.696985	-0.172444	-2.475513
H	-4.310732	2.205287	1.963016
H	-4.746262	0.604532	1.368652
H	-3.074428	0.963784	1.825725
H	2.605426	1.201869	1.878027
H	3.046911	-0.643408	-1.988988

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	1.883455
Cl2	C13	1.721565
S3	P4	2.070223
S3	C8	1.833684
P4	O7	1.480669
P4	O5	1.624577
P4	O6	1.580931
O5	C11	1.367092
O6	C12	1.446982
C8	H19	1.091336
C8	C9	1.516817
C8	H20	1.087805
C9	H21	1.092584
C9	H22	1.093677
C9	C10	1.518153
C10	H25	1.089973
C10	H24	1.090920
C10	H23	1.091357
C11	C14	1.384506
C11	C13	1.389948
C12	C15	1.508140
C12	H27	1.088026
C12	H26	1.090068
C13	C16	1.385204
C14	C17	1.385485
C14	H28	1.081621
C15	H30	1.089828
C15	H31	1.088602
C15	H29	1.090602
C16	H32	1.081484
C16	C18	1.386320
C17	H33	1.081147
C17	C18	1.386520

Solvation input


CPCM Dielectric	-0.02541092Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05342157	Eh
Nuclear Repulsion	2259.47627275	Eh
Electronic Energy	-6687.52969431	Eh
One Electron Energy	-10631.03074889	Eh
Two Electron Energy	3943.50105458	Eh
Potential Energy	-8847.46170713	Eh
Kinetic Energy	4419.40828556	Eh
Virial Ratio	2.00195618
Dispersion correction	-0.018408969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.55717	80.88627	-0.67091
y	-12.47359	12.35014	-0.12346
z	-2.37085	3.72573	1.35487
μ [Debye]			3.85570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05342157	Eh
Final Single Point Energy	-4428.07183054
CPCM Dielectric	-0.02541092	Eh
Nuclear Repulsion	2259.47627275	Eh
Dispersion correction	-0.018408969	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License