Profenofos_CONF228_gas

Title:	Profenofos_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395725
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_CONF228_gas
Br	4.420882	0.570998	1.443389
Cl	0.379467	2.251937	-1.892416
S	-2.573627	-1.539543	0.766336
P	-2.272676	-0.134969	-0.739718
O	-0.800875	-0.388192	-1.370673
O	-1.991981	1.189255	0.098255
O	-3.309887	-0.143237	-1.777558
C	-3.506064	-2.804959	-0.168308
C	-2.648786	-3.630535	-1.110889
C	-3.458206	-4.739566	-1.770372
C	0.362187	-0.163967	-0.698254
C	-3.073024	1.929600	0.684922
C	1.037662	1.039845	-0.870083
C	0.910053	-1.144782	0.111450
C	-2.540350	3.270394	1.125813
C	2.249875	1.260727	-0.236585
C	2.118770	-0.934042	0.753595
C	2.779550	0.270713	0.576174
H	-4.319143	-2.309395	-0.697300
H	-3.948696	-3.434208	0.606324
H	-2.223425	-2.982617	-1.879657
H	-1.808368	-4.057205	-0.558512
H	-4.290939	-4.334168	-2.345994
H	-2.839153	-5.319899	-2.453689
H	-3.869111	-5.429169	-1.031392
H	-3.874654	2.051739	-0.046799
H	-3.473247	1.366714	1.532374
H	0.383375	-2.080723	0.236597
H	-2.146219	3.833419	0.281041
H	-3.345525	3.851549	1.575063
H	-1.749481	3.160797	1.866816
H	2.763847	2.200342	-0.382443
H	2.534670	-1.707702	1.383197

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	1.880480
Cl2	C13	1.716844
S3	P4	2.081249
S3	C8	1.828736
P4	O7	1.467306
P4	O5	1.621242
P4	O6	1.592029
O5	C11	1.362034
O6	C12	1.435598
C8	H20	1.091756
C8	H19	1.089272
C8	C9	1.518210
C9	H21	1.091666
C9	C10	1.523164
C9	H22	1.092461
C10	H25	1.091094
C10	H24	1.089466
C10	H23	1.090474
C11	C14	1.384838
C11	C13	1.391027
C12	C15	1.508594
C12	H27	1.093249
C12	H26	1.092220
C13	C16	1.385485
C14	H28	1.081220
C14	C17	1.384832
C15	H30	1.089896
C15	H29	1.089025
C15	H31	1.089298
C16	H32	1.080888
C16	C18	1.386095
C17	H33	1.080704
C17	C18	1.385476

Total SCF energy

	Value	Units
Total Energy	-4428.04571263	Eh
Nuclear Repulsion	2241.59056132	Eh
Electronic Energy	-6669.63627395	Eh
One Electron Energy	-10594.77484068	Eh
Two Electron Energy	3925.13856674	Eh
Potential Energy	-8847.51592723	Eh
Kinetic Energy	4419.47021460	Eh
Virial Ratio	2.00194039
Dispersion correction	-0.016809332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.85624	69.54350	-0.31274
y	-22.39607	21.93996	-0.45611
z	-11.92624	12.95174	1.02550
μ [Debye]			2.96150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04571263	Eh
Final Single Point Energy	-4428.06252196
Nuclear Repulsion	2241.59056132	Eh
Dispersion correction	-0.016809332	Eh

Report data

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