Profenofos_CONF790_water

Title:	Profenofos_CONF790_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395136
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_CONF790_water
Br	4.847534	-0.285177	-0.035636
Cl	-0.015789	0.897695	2.273517
S	-2.081608	-1.094412	0.204846
P	-2.061420	0.513093	-1.088983
O	-0.895388	1.447812	-0.447230
O	-3.338477	1.414852	-0.853025
O	-1.894001	0.171751	-2.518219
C	-3.122874	-2.240246	-0.791733
C	-3.522352	-3.429501	0.065557
C	-4.450684	-3.081556	1.217641
C	0.408526	1.032173	-0.381238
C	-3.831738	1.795985	0.454499
C	0.959920	0.752714	0.863359
C	1.189088	0.927985	-1.519628
C	-5.108707	1.060265	0.763868
C	2.285199	0.365201	0.978209
C	2.515121	0.540072	-1.421338
C	3.049055	0.256118	-0.173798
H	-2.542825	-2.558536	-1.655389
H	-4.008027	-1.706432	-1.138347
H	-4.020340	-4.134663	-0.604053
H	-2.629705	-3.940716	0.433792
H	-5.348940	-2.576299	0.859026
H	-4.765602	-3.983290	1.742706
H	-3.973086	-2.429678	1.950056
H	-3.078026	1.611682	1.222131
H	-3.995225	2.871287	0.406088
H	0.769723	1.166750	-2.487447
H	-4.943913	-0.013455	0.857381
H	-5.503793	1.421040	1.713695
H	-5.866003	1.234040	-0.000305
H	2.696564	0.150806	1.955398
H	3.111075	0.465144	-2.320138

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	1.883246
Cl2	C13	1.720922
S3	P4	2.063607
S3	C8	1.841288
P4	O5	1.626400
P4	O7	1.478938
P4	O6	1.581050
O5	C11	1.370147
O6	C12	1.448512
C8	C9	1.519492
C8	H20	1.090227
C8	H19	1.087965
C9	H22	1.092592
C9	H21	1.092531
C9	C10	1.519922
C10	H23	1.091216
C10	H25	1.090631
C10	H24	1.089950
C11	C13	1.389660
C11	C14	1.384220
C12	C15	1.505869
C12	H26	1.091471
C12	H27	1.088736
C13	C16	1.385540
C14	C17	1.385100
C14	H28	1.081457
C15	H29	1.090310
C15	H30	1.090148
C15	H31	1.089796
C16	H32	1.081705
C16	C18	1.386541
C17	C18	1.386388
C17	H33	1.081026

Solvation input


CPCM Dielectric	-0.02690058Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05529207	Eh
Nuclear Repulsion	2242.28154319	Eh
Electronic Energy	-6670.33683525	Eh
One Electron Energy	-10596.67008689	Eh
Two Electron Energy	3926.33325164	Eh
Potential Energy	-8847.47801654	Eh
Kinetic Energy	4419.42272447	Eh
Virial Ratio	2.00195332
Dispersion correction	-0.017169737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.53491	83.38985	-1.14506
y	-10.60424	10.11521	-0.48903
z	0.99036	0.42389	1.41425
μ [Debye]			4.78938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05529207	Eh
Final Single Point Energy	-4428.0724618
CPCM Dielectric	-0.02690058	Eh
Nuclear Repulsion	2242.28154319	Eh
Dispersion correction	-0.017169737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License