Profenofos_CONF384_gas

Title:	Profenofos_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395695
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_CONF384_gas
Br	4.635622	0.652170	1.001184
Cl	0.031909	2.574262	-1.322973
S	-2.131723	-2.104331	0.569153
P	-2.181931	-0.315671	-0.493756
O	-0.817238	-0.236779	-1.365888
O	-1.849394	0.747782	0.640754
O	-3.374294	-0.151649	-1.334633
C	-3.243530	-3.129828	-0.464351
C	-4.709269	-2.954240	-0.110292
C	-5.594049	-3.857174	-0.959156
C	0.413227	-0.043543	-0.812027
C	-2.855550	1.193491	1.561050
C	0.941419	1.241072	-0.736657
C	1.162566	-1.118209	-0.363822
C	-3.603561	2.387564	1.016998
C	2.203615	1.450401	-0.205052
C	2.424429	-0.921499	0.173093
C	2.932019	0.365000	0.256085
H	-2.915692	-4.154960	-0.283272
H	-3.059708	-2.912470	-1.515991
H	-4.853898	-3.174344	0.949654
H	-4.990397	-1.912307	-0.262569
H	-6.644173	-3.728288	-0.699002
H	-5.489607	-3.628530	-2.020391
H	-5.348044	-4.910981	-0.819352
H	-3.537772	0.373330	1.801946
H	-2.318000	1.447946	2.473515
H	0.749963	-2.115120	-0.435276
H	-4.308212	2.749465	1.765911
H	-2.918855	3.200021	0.777077
H	-4.163314	2.130341	0.118939
H	2.600885	2.454137	-0.151788
H	2.997406	-1.768105	0.523810

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	1.881463
Cl2	C13	1.717082
S3	P4	2.081250
S3	C8	1.831909
P4	O5	1.621489
P4	O6	1.590165
P4	O7	1.468233
O5	C11	1.363138
O6	C12	1.434556
C8	H20	1.089487
C8	C9	1.518084
C8	H19	1.091404
C9	H21	1.092176
C9	C10	1.522726
C9	H22	1.089883
C10	H24	1.090599
C10	H23	1.089519
C10	H25	1.091134
C11	C14	1.384667
C11	C13	1.391008
C12	H27	1.089174
C12	C15	1.510405
C12	H26	1.093674
C13	C16	1.385482
C14	C17	1.385377
C14	H28	1.081286
C15	H30	1.089252
C15	H29	1.090127
C15	H31	1.089035
C16	C18	1.386115
C16	H32	1.080808
C17	C18	1.385502
C17	H33	1.080762

Total SCF energy

	Value	Units
Total Energy	-4428.04464437	Eh
Nuclear Repulsion	2230.43799789	Eh
Electronic Energy	-6658.48264226	Eh
One Electron Energy	-10572.55029130	Eh
Two Electron Energy	3914.06764903	Eh
Potential Energy	-8847.51731241	Eh
Kinetic Energy	4419.47266804	Eh
Virial Ratio	2.00193959
Dispersion correction	-0.016647499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.45868	82.13775	-0.32093
y	-24.06494	23.39790	-0.66704
z	-5.02378	5.96335	0.93957
μ [Debye]			3.04033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04464437	Eh
Final Single Point Energy	-4428.06129187
Nuclear Repulsion	2230.43799789	Eh
Dispersion correction	-0.016647499	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License