Profenofos_CONF192_gas

Title:	Profenofos_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395730
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_CONF192_gas
Br	4.937125	0.008107	-0.031067
Cl	0.050582	1.222911	2.199186
S	-1.949344	-1.319290	0.605560
P	-2.057446	0.026920	-0.975384
O	-0.942180	1.127462	-0.528614
O	-3.372992	0.900979	-0.821437
O	-1.906574	-0.572140	-2.307428
C	-2.665968	-2.785237	-0.228075
C	-4.166402	-2.712431	-0.455157
C	-4.980177	-2.591862	0.822481
C	0.382004	0.820449	-0.440175
C	-3.708389	1.613712	0.375869
C	0.993976	0.866386	0.806819
C	1.132051	0.506096	-1.561918
C	-5.211092	1.649467	0.512928
C	2.352051	0.627331	0.935355
C	2.489578	0.258591	-1.445272
C	3.090942	0.325810	-0.197662
H	-2.413955	-3.612217	0.438623
H	-2.126536	-2.935737	-1.161653
H	-4.397299	-1.889933	-1.134995
H	-4.452756	-3.624159	-0.986618
H	-4.790681	-3.431119	1.494203
H	-4.740887	-1.677040	1.365955
H	-6.047935	-2.578993	0.604565
H	-3.260757	1.132155	1.249950
H	-3.294227	2.620735	0.303138
H	0.650861	0.462036	-2.529533
H	-5.621691	0.646489	0.628917
H	-5.483016	2.228747	1.395525
H	-5.679893	2.115934	-0.352662
H	2.813457	0.672421	1.911760
H	3.067384	0.017695	-2.326352

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	1.880713
Cl2	C13	1.719241
S3	P4	2.079267
S3	C8	1.832348
P4	O7	1.468324
P4	O5	1.629299
P4	O6	1.586928
O5	C11	1.362183
O6	C12	1.433186
C8	H19	1.091738
C8	C9	1.519266
C8	H20	1.088671
C9	H21	1.091786
C9	H22	1.093479
C9	C10	1.519581
C10	H25	1.089844
C10	H23	1.091545
C10	H24	1.090653
C11	C13	1.389825
C11	C14	1.385531
C12	C15	1.509364
C12	H26	1.093750
C12	H27	1.091291
C13	C16	1.384932
C14	H28	1.081556
C14	C17	1.384827
C15	H29	1.089959
C15	H30	1.090177
C15	H31	1.089317
C16	H32	1.080877
C16	C18	1.385858
C17	H33	1.080830
C17	C18	1.386610

Total SCF energy

	Value	Units
Total Energy	-4428.04737162	Eh
Nuclear Repulsion	2246.54385892	Eh
Electronic Energy	-6674.59123055	Eh
One Electron Energy	-10604.62972525	Eh
Two Electron Energy	3930.03849470	Eh
Potential Energy	-8847.51179908	Eh
Kinetic Energy	4419.46442746	Eh
Virial Ratio	2.00194208
Dispersion correction	-0.017586838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.05932	86.28815	-0.77117
y	-10.91682	10.79494	-0.12188
z	-0.99475	1.73281	0.73806
μ [Debye]			2.73086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04737162	Eh
Final Single Point Energy	-4428.06495846
Nuclear Repulsion	2246.54385892	Eh
Dispersion correction	-0.017586838	Eh

Report data

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