Profenofos_CONF129_octanol

Title:	Profenofos_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395538
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_CONF129_octanol
Br	4.457073	0.574913	1.294074
Cl	0.251354	2.257891	-1.843905
S	-2.637330	-1.560313	0.922589
P	-2.331625	-0.085226	-0.495371
O	-0.914712	-0.359501	-1.239444
O	-1.940683	1.157473	0.407751
O	-3.401432	0.033316	-1.504823
C	-3.534939	-2.815314	-0.063354
C	-2.666836	-3.560933	-1.059335
C	-3.447509	-4.678701	-1.734085
C	0.298332	-0.155109	-0.645062
C	-2.911765	1.903009	1.177543
C	0.966759	1.046759	-0.852151
C	0.889553	-1.145192	0.120440
C	-3.530813	3.008041	0.361320
C	2.210150	1.269925	-0.283164
C	2.132076	-0.936577	0.697191
C	2.775889	0.274444	0.499325
H	-4.386800	-2.334380	-0.542914
H	-3.931389	-3.497248	0.691495
H	-2.289843	-2.870502	-1.816860
H	-1.795334	-3.972727	-0.546970
H	-3.801569	-5.411945	-1.007664
H	-4.317064	-4.293292	-2.268138
H	-2.824143	-5.204460	-2.457602
H	-3.672887	1.228674	1.576675
H	-2.352873	2.303380	2.021193
H	0.381499	-2.089291	0.264081
H	-4.132652	2.621259	-0.459760
H	-4.184520	3.598363	1.004136
H	-2.771010	3.674591	-0.045644
H	2.714837	2.211575	-0.453423
H	2.577447	-1.720617	1.294086

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	1.883690
Cl2	C13	1.721110
S3	C8	1.831069
S3	P4	2.068803
P4	O6	1.585171
P4	O5	1.623735
P4	O7	1.475646
O5	C11	1.366214
O6	C12	1.446169
C8	H20	1.091789
C8	H19	1.089469
C8	C9	1.517079
C9	C10	1.521231
C9	H21	1.092091
C9	H22	1.091608
C10	H23	1.091189
C10	H25	1.090176
C10	H24	1.090816
C11	C14	1.384124
C11	C13	1.390743
C12	H27	1.088303
C12	C15	1.506830
C12	H26	1.092401
C13	C16	1.385486
C14	C17	1.385650
C14	H28	1.081700
C15	H30	1.090424
C15	H29	1.089028
C15	H31	1.089591
C16	C18	1.386842
C16	H32	1.081851
C17	H33	1.081368
C17	C18	1.385719

Solvation input


CPCM Dielectric	-0.02186447Eh
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	-4428.06738386	Eh
Nuclear Repulsion	2242.17286991	Eh
Electronic Energy	-6670.24025378	Eh
One Electron Energy	-10596.58721470	Eh
Two Electron Energy	3926.34696092	Eh
Potential Energy	-8847.49582152	Eh
Kinetic Energy	4419.42843766	Eh
Virial Ratio	2.00195477
Dispersion correction	-0.016979288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.22934	72.05533	-0.17401
y	-23.02575	22.10159	-0.92415
z	-11.67287	13.28593	1.61305
μ [Debye]			4.74594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06738386	Eh
Final Single Point Energy	-4428.08436315
CPCM Dielectric	-0.02186447	Eh
Nuclear Repulsion	2242.17286991	Eh
Dispersion correction	-0.016979288	Eh

Report data

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