Profenofos_CONF222_octanol

Title:	Profenofos_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395507
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_CONF222_octanol
Br	4.554138	0.575679	1.308712
Cl	0.272880	2.362911	-1.654636
S	-2.336027	-1.679918	0.815564
P	-2.177825	-0.162520	-0.575178
O	-0.756983	-0.369992	-1.344681
O	-1.881851	1.074425	0.370221
O	-3.252829	-0.061848	-1.581879
C	-2.836415	-3.077701	-0.263221
C	-4.341109	-3.194524	-0.413424
C	-4.717609	-4.412262	-1.242422
C	0.445178	-0.162931	-0.730809
C	-2.847317	2.126522	0.609206
C	1.047812	1.088397	-0.799017
C	1.089589	-1.196500	-0.074464
C	-3.980978	1.672454	1.493071
C	2.276509	1.314477	-0.201007
C	2.318665	-0.986408	0.529114
C	2.896543	0.271295	0.468731
H	-2.423886	-3.960094	0.227796
H	-2.333703	-2.991867	-1.227654
H	-4.798445	-3.265869	0.575896
H	-4.735872	-2.290515	-0.878389
H	-4.300310	-4.356059	-2.249318
H	-4.358407	-5.335199	-0.784537
H	-5.800272	-4.494268	-1.339646
H	-2.273537	2.918166	1.086438
H	-3.212214	2.505961	-0.345487
H	0.634412	-2.176666	-0.040377
H	-3.618449	1.279708	2.442794
H	-4.620589	2.528861	1.709940
H	-4.600823	0.914447	1.013480
H	2.727515	2.295319	-0.262566
H	2.804582	-1.806087	1.039107

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	1.883040
Cl2	C13	1.719590
S3	P4	2.064386
S3	C8	1.835201
P4	O5	1.629101
P4	O6	1.584744
P4	O7	1.476217
O5	C11	1.365615
O6	C12	1.447807
C8	C9	1.516678
C8	H19	1.090823
C8	H20	1.090971
C9	H22	1.090533
C9	H21	1.092246
C9	C10	1.520485
C10	H24	1.091099
C10	H25	1.090109
C10	H23	1.091392
C11	C14	1.383589
C11	C13	1.390555
C12	H27	1.090212
C12	C15	1.507509
C12	H26	1.087968
C13	C16	1.385072
C14	C17	1.385306
C14	H28	1.081237
C15	H31	1.090316
C15	H29	1.089794
C15	H30	1.090673
C16	C18	1.386081
C16	H32	1.081317
C17	C18	1.385426
C17	H33	1.080778

Solvation input


CPCM Dielectric	-0.02198353Eh
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	-4428.06630240	Eh
Nuclear Repulsion	2236.27328337	Eh
Electronic Energy	-6664.33958577	Eh
One Electron Energy	-10584.78949040	Eh
Two Electron Energy	3920.44990463	Eh
Potential Energy	-8847.51209887	Eh
Kinetic Energy	4419.44579647	Eh
Virial Ratio	2.00195059
Dispersion correction	-0.016969835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.04966	78.94862	-0.10105
y	-25.31040	24.48034	-0.83006
z	-8.61719	9.91464	1.29745
μ [Debye]			3.92342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0663024	Eh
Final Single Point Energy	-4428.08327223
CPCM Dielectric	-0.02198353	Eh
Nuclear Repulsion	2236.27328337	Eh
Dispersion correction	-0.016969835	Eh

Report data

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