Profenofos_CONF911_octanol

Title:	Profenofos_CONF911_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395359
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_CONF911_octanol
Br	4.872572	0.032332	-0.606838
Cl	0.499865	0.511148	2.708644
S	-2.228698	-1.068787	1.244484
P	-2.155070	0.364490	-0.230103
O	-0.936159	1.310606	0.294231
O	-3.399547	1.300631	0.071419
O	-2.007717	-0.105639	-1.625501
C	-3.579012	-2.121492	0.576195
C	-3.104770	-3.194543	-0.384380
C	-4.273453	-4.045551	-0.860051
C	0.374566	0.998785	0.061652
C	-3.976183	2.135168	-0.965371
C	1.176416	0.610875	1.129321
C	0.928152	1.111023	-1.203522
C	-5.103397	1.421608	-1.666534
C	2.518726	0.322215	0.939129
C	2.268614	0.829502	-1.408738
C	3.050725	0.428847	-0.336124
H	-4.342406	-1.482466	0.128989
H	-4.028602	-2.566214	1.465484
H	-2.609189	-2.734490	-1.240089
H	-2.361910	-3.823425	0.110774
H	-3.937350	-4.818051	-1.552390
H	-4.771673	-4.544085	-0.026641
H	-5.020048	-3.441218	-1.378691
H	-4.334931	3.022107	-0.445431
H	-3.208180	2.455904	-1.671651
H	0.316260	1.438433	-2.033058
H	-4.751891	0.547746	-2.215041
H	-5.873956	1.106625	-0.962357
H	-5.564816	2.101096	-2.384263
H	3.124192	0.017434	1.782224
H	2.683076	0.926728	-2.402860

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	1.884048
Cl2	C13	1.721025
S3	P4	2.057696
S3	C8	1.837973
P4	O7	1.479821
P4	O5	1.629664
P4	O6	1.586190
O5	C11	1.367233
O6	C12	1.450481
C8	H20	1.091212
C8	H19	1.091383
C8	C9	1.516261
C9	H21	1.090636
C9	C10	1.521939
C9	H22	1.092022
C10	H24	1.091481
C10	H23	1.090438
C10	H25	1.091609
C11	C14	1.385540
C11	C13	1.390451
C12	H26	1.088898
C12	C15	1.507119
C12	H27	1.091573
C13	C16	1.386107
C14	C17	1.384993
C14	H28	1.081545
C15	H29	1.089978
C15	H31	1.090755
C15	H30	1.090340
C16	H32	1.081799
C16	C18	1.385880
C17	H33	1.081439
C17	C18	1.386623

Solvation input


CPCM Dielectric	-0.02071668Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06686444	Eh
Nuclear Repulsion	2215.42996850	Eh
Electronic Energy	-6643.49683294	Eh
One Electron Energy	-10543.54325974	Eh
Two Electron Energy	3900.04642680	Eh
Potential Energy	-8847.48182190	Eh
Kinetic Energy	4419.41495746	Eh
Virial Ratio	2.00195770
Dispersion correction	-0.016130854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.97385	84.53276	-1.44109
y	-12.36275	12.55982	0.19707
z	-9.86688	9.52553	-0.34134
μ [Debye]			3.79749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06686444	Eh
Final Single Point Energy	-4428.0829953
CPCM Dielectric	-0.02071668	Eh
Nuclear Repulsion	2215.4299685	Eh
Dispersion correction	-0.016130854	Eh

Report data

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