Profenofos_CONF906_octanol

Title:	Profenofos_CONF906_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395361
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_CONF906_octanol
Br	4.779744	-0.148086	-0.587608
Cl	0.389350	0.199098	2.726100
S	-2.416215	-1.041562	1.042960
P	-2.210806	0.542361	-0.255170
O	-0.957655	1.347202	0.406860
O	-3.403689	1.519359	0.114042
O	-2.046951	0.219965	-1.690143
C	-3.697603	-2.011650	0.144888
C	-3.132697	-3.005115	-0.852358
C	-2.257876	-4.075096	-0.221827
C	0.336963	0.993374	0.152756
C	-3.891667	2.504403	-0.831890
C	1.098200	0.441683	1.176642
C	0.913981	1.219371	-1.086117
C	-5.048822	1.959194	-1.629227
C	2.425812	0.103286	0.966671
C	2.239197	0.887254	-1.310837
C	2.980955	0.323140	-0.284126
H	-4.402748	-1.322414	-0.320914
H	-4.243192	-2.523430	0.939483
H	-3.988580	-3.476096	-1.344886
H	-2.583954	-2.475581	-1.632695
H	-1.366945	-3.649272	0.242363
H	-2.799975	-4.630648	0.546033
H	-1.921486	-4.792168	-0.971231
H	-4.200319	3.352169	-0.222041
H	-3.085481	2.844543	-1.484385
H	0.332989	1.672818	-1.877510
H	-5.854370	1.616378	-0.979215
H	-5.448485	2.749981	-2.265456
H	-4.745351	1.135100	-2.275000
H	3.001262	-0.327545	1.774891
H	2.672319	1.071586	-2.284349

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	1.884091
Cl2	C13	1.721086
S3	C8	1.841076
S3	P4	2.058190
P4	O5	1.629859
P4	O7	1.479843
P4	O6	1.585501
O5	C11	1.365942
O6	C12	1.450249
C8	H20	1.091315
C8	C9	1.516770
C8	H19	1.090526
C9	C10	1.519125
C9	H22	1.091078
C9	H21	1.094049
C10	H23	1.091126
C10	H25	1.090393
C10	H24	1.091842
C11	C13	1.390031
C11	C14	1.385219
C12	H26	1.088985
C12	C15	1.507318
C12	H27	1.091504
C13	C16	1.386057
C14	C17	1.384557
C14	H28	1.081420
C15	H31	1.090068
C15	H29	1.090388
C15	H30	1.090808
C16	H32	1.081655
C16	C18	1.386006
C17	H33	1.081341
C17	C18	1.386566

Solvation input


CPCM Dielectric	-0.02052001Eh
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	-4428.06644043	Eh
Nuclear Repulsion	2231.80037074	Eh
Electronic Energy	-6659.86681116	Eh
One Electron Energy	-10576.35458153	Eh
Two Electron Energy	3916.48777037	Eh
Potential Energy	-8847.48626734	Eh
Kinetic Energy	4419.41982692	Eh
Virial Ratio	2.00195650
Dispersion correction	-0.016344238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.27893	77.89628	-1.38265
y	-7.59177	7.86623	0.27445
z	-9.41862	9.01492	-0.40370
μ [Debye]			3.72702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06644043	Eh
Final Single Point Energy	-4428.08278466
CPCM Dielectric	-0.02052001	Eh
Nuclear Repulsion	2231.80037074	Eh
Dispersion correction	-0.016344238	Eh

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