Profenofos_CONF110_octanol

Title:	Profenofos_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395543
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_CONF110_octanol
Br	4.330340	-0.978750	0.261353
Cl	-0.136750	1.526963	2.274366
S	-2.668714	-0.486857	0.708214
P	-2.289108	0.688851	-0.957237
O	-1.027450	1.639499	-0.530484
O	-3.430622	1.771348	-1.090316
O	-2.064976	-0.073870	-2.201880
C	-2.434541	-2.165401	0.006121
C	-0.978737	-2.580674	-0.093852
C	-0.849584	-3.993916	-0.644978
C	0.202368	1.065460	-0.364695
C	-4.174168	2.406680	-0.028231
C	0.729794	0.926920	0.914738
C	0.940130	0.637395	-1.457699
C	-3.389355	3.473699	0.692807
C	1.965215	0.326990	1.107423
C	2.176809	0.040425	-1.280969
C	2.671625	-0.124249	0.003806
H	-2.950179	-2.227412	-0.951360
H	-2.974349	-2.808240	0.704614
H	-0.436264	-1.887992	-0.740182
H	-0.513441	-2.518709	0.892743
H	-1.355760	-4.723069	-0.009484
H	-1.277471	-4.071706	-1.646362
H	0.198913	-4.287619	-0.712154
H	-5.039473	2.838516	-0.527777
H	-4.541152	1.644758	0.663314
H	0.551397	0.775941	-2.457470
H	-2.980738	4.209564	0.000149
H	-4.064507	3.995292	1.372456
H	-2.576155	3.065759	1.291567
H	2.353409	0.217355	2.111313
H	2.732361	-0.291709	-2.147569

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	1.883571
Cl2	C13	1.720331
S3	C8	1.834470
S3	P4	2.073672
P4	O5	1.636347
P4	O7	1.476860
P4	O6	1.578786
O5	C11	1.367282
O6	C12	1.443791
C8	H20	1.092029
C8	H19	1.089265
C8	C9	1.517172
C9	H22	1.092570
C9	H21	1.091709
C9	C10	1.522391
C10	H25	1.090926
C10	H23	1.091664
C10	H24	1.091746
C11	C13	1.390798
C11	C14	1.386431
C12	H27	1.092445
C12	H26	1.088477
C12	C15	1.508097
C13	C16	1.386834
C14	C17	1.384551
C14	H28	1.081596
C15	H29	1.090064
C15	H31	1.089139
C15	H30	1.090785
C16	H32	1.081901
C16	C18	1.385858
C17	H33	1.081641
C17	C18	1.386581

Solvation input


CPCM Dielectric	-0.02002634Eh
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	-4428.06468392	Eh
Nuclear Repulsion	2301.00128630	Eh
Electronic Energy	-6729.06597022	Eh
One Electron Energy	-10714.15367587	Eh
Two Electron Energy	3985.08770565	Eh
Potential Energy	-8847.47112961	Eh
Kinetic Energy	4419.40644569	Eh
Virial Ratio	2.00195914
Dispersion correction	-0.018972243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.59119	58.99598	-0.59522
y	0.59221	-0.65577	-0.06357
z	-6.84410	7.95095	1.10685
μ [Debye]			3.19846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06468392	Eh
Final Single Point Energy	-4428.08365616
CPCM Dielectric	-0.02002634	Eh
Nuclear Repulsion	2301.0012863	Eh
Dispersion correction	-0.018972243	Eh

Report data

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