Profenofos_CONF849_gas

Title:	Profenofos_CONF849_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395567
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_CONF849_gas
Br	4.640472	1.074512	-0.752909
Cl	0.203140	1.208701	2.505006
S	-3.774356	-1.266175	0.721451
P	-2.225818	-0.307036	-0.250351
O	-0.926610	-0.730290	0.626367
O	-2.376117	1.212924	0.203172
O	-2.127073	-0.592241	-1.694023
C	-4.056313	-2.661193	-0.432987
C	-3.017278	-3.765695	-0.351210
C	-2.922050	-4.426230	1.013710
C	0.320410	-0.295150	0.272861
C	-3.400322	2.044193	-0.364352
C	0.981675	0.607389	1.098038
C	0.952023	-0.775422	-0.863165
C	-2.947801	2.700266	-1.648048
C	2.273046	1.014635	0.799302
C	2.238385	-0.370534	-1.174314
C	2.890721	0.522579	-0.339043
H	-4.129860	-2.256808	-1.440703
H	-5.042717	-3.034577	-0.150950
H	-3.284905	-4.511613	-1.105550
H	-2.044659	-3.372782	-0.654017
H	-2.190789	-5.233804	1.003625
H	-2.617289	-3.714264	1.780366
H	-3.879942	-4.853189	1.315681
H	-4.313469	1.461456	-0.520347
H	-3.618895	2.788471	0.400724
H	0.433878	-1.473880	-1.504869
H	-2.755773	1.963920	-2.426600
H	-3.727320	3.375057	-2.003312
H	-2.042361	3.286129	-1.492918
H	2.776342	1.712077	1.453912
H	2.720800	-0.752380	-2.062731

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	1.880836
Cl2	C13	1.716756
S3	P4	2.064538
S3	C8	1.832567
P4	O5	1.623490
P4	O7	1.474883
P4	O6	1.593283
O5	C11	1.367250
O6	C12	1.435997
C8	H20	1.091766
C8	H19	1.088314
C8	C9	1.518620
C9	H21	1.094096
C9	C10	1.519336
C9	H22	1.091815
C10	H24	1.089741
C10	H25	1.091347
C10	H23	1.089505
C11	C13	1.390239
C11	C14	1.385695
C12	H26	1.094420
C12	H27	1.089525
C12	C15	1.510987
C13	C16	1.386626
C14	C17	1.384007
C14	H28	1.080788
C15	H29	1.088680
C15	H30	1.090507
C15	H31	1.089551
C16	H32	1.080855
C16	C18	1.385450
C17	H33	1.080655
C17	C18	1.385955

Total SCF energy

	Value	Units
Total Energy	-4428.04626955	Eh
Nuclear Repulsion	2231.11994006	Eh
Electronic Energy	-6659.16620961	Eh
One Electron Energy	-10574.16951045	Eh
Two Electron Energy	3915.00330084	Eh
Potential Energy	-8847.51354015	Eh
Kinetic Energy	4419.46727060	Eh
Virial Ratio	2.00194118
Dispersion correction	-0.016542575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.88381	71.97816	-0.90565
y	-24.98309	24.78212	-0.20096
z	-3.12319	2.91461	-0.20857
μ [Debye]			2.41685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04626955	Eh
Final Single Point Energy	-4428.06281213
Nuclear Repulsion	2231.11994006	Eh
Dispersion correction	-0.016542575	Eh

Report data

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