Profenofos_CONF622_gas

Title:	Profenofos_CONF622_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395634
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_CONF622_gas
Br	4.544419	1.313440	0.821799
Cl	0.218042	-2.068012	1.158460
S	-3.531785	-1.180398	-1.651074
P	-2.040144	0.194741	-1.303438
O	-0.704073	-0.736721	-1.279490
O	-2.040770	0.660297	0.227035
O	-2.089239	1.273895	-2.300842
C	-3.213334	-2.535837	-0.463588
C	-3.607906	-2.244763	0.973384
C	-3.475784	-3.490827	1.838969
C	0.470735	-0.233045	-0.801433
C	-2.649671	1.892539	0.637437
C	1.033047	-0.793858	0.339005
C	1.127333	0.804610	-1.445357
C	-4.154009	1.784155	0.745005
C	2.250092	-0.342083	0.822942
C	2.339620	1.272196	-0.965396
C	2.894765	0.693475	0.165173
H	-2.169707	-2.837657	-0.542885
H	-3.812711	-3.355868	-0.865118
H	-2.978088	-1.451335	1.374740
H	-4.635765	-1.876305	0.999579
H	-4.121922	-4.295610	1.485338
H	-2.451740	-3.866773	1.841263
H	-3.749101	-3.279538	2.872367
H	-2.207643	2.113323	1.608606
H	-2.365025	2.690824	-0.050151
H	0.689597	1.242051	-2.332830
H	-4.554545	2.711071	1.156263
H	-4.619925	1.624440	-0.226897
H	-4.449136	0.968878	1.404981
H	2.674633	-0.794814	1.708084
H	2.841804	2.081114	-1.477232

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	1.880657
Cl2	C13	1.720235
S3	C8	1.829959
S3	P4	2.058361
P4	O6	1.599716
P4	O5	1.628889
P4	O7	1.470306
O5	C11	1.364698
O6	C12	1.434437
C8	C9	1.518321
C8	H20	1.092213
C8	H19	1.089284
C9	H21	1.089626
C9	H22	1.092219
C9	C10	1.522948
C10	H23	1.090974
C10	H24	1.090874
C10	H25	1.089613
C11	C13	1.389714
C11	C14	1.386538
C12	H26	1.089635
C12	C15	1.512068
C12	H27	1.091357
C13	C16	1.385458
C14	C17	1.385149
C14	H28	1.081931
C15	H31	1.089654
C15	H29	1.090291
C15	H30	1.089578
C16	H32	1.081054
C16	C18	1.385873
C17	C18	1.386106
C17	H33	1.080978

Total SCF energy

	Value	Units
Total Energy	-4428.04567391	Eh
Nuclear Repulsion	2261.72020206	Eh
Electronic Energy	-6689.76587597	Eh
One Electron Energy	-10634.79330232	Eh
Two Electron Energy	3945.02742635	Eh
Potential Energy	-8847.50011385	Eh
Kinetic Energy	4419.45443994	Eh
Virial Ratio	2.00194396
Dispersion correction	-0.018767773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.30245	73.85576	-0.44668
y	-17.16230	16.89351	-0.26879
z	0.44191	0.70069	1.14260
μ [Debye]			3.19227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04567391	Eh
Final Single Point Energy	-4428.06444168
Nuclear Repulsion	2261.72020206	Eh
Dispersion correction	-0.018767773	Eh

Report data

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