Profenofos_CONF489_water

Title:	Profenofos_CONF489_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395249
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_CONF489_water
Br	4.555457	0.182071	1.207838
Cl	0.627023	-0.598512	-2.570357
S	-1.841118	-1.313511	0.219817
P	-2.310933	0.598006	-0.396197
O	-0.944555	1.264878	-0.973858
O	-2.476593	1.392451	0.966959
O	-3.385294	0.732792	-1.404806
C	-2.204382	-2.316185	-1.280691
C	-3.398014	-3.228999	-1.068840
C	-4.714343	-2.506308	-0.849294
C	0.296606	1.024161	-0.447659
C	-3.762019	1.624620	1.596063
C	1.153791	0.159315	-1.118226
C	0.723711	1.649141	0.711521
C	-4.223011	0.445067	2.412987
C	2.428108	-0.089984	-0.636549
C	1.994990	1.408534	1.208139
C	2.832490	0.534296	0.533335
H	-1.300890	-2.892465	-1.471772
H	-2.357086	-1.652730	-2.130485
H	-3.466789	-3.856261	-1.961879
H	-3.196439	-3.907961	-0.237137
H	-4.706939	-1.922540	0.071874
H	-4.940262	-1.828429	-1.673487
H	-5.534322	-3.220353	-0.774614
H	-3.601355	2.495974	2.227541
H	-4.494679	1.892962	0.834436
H	0.070708	2.338793	1.228493
H	-5.123888	0.731882	2.956061
H	-4.471289	-0.416630	1.793640
H	-3.472391	0.145829	3.144254
H	3.079720	-0.767313	-1.171150
H	2.309886	1.905871	2.114932

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	1.883516
Cl2	C13	1.720602
S3	C8	1.840880
S3	P4	2.062546
P4	O5	1.626468
P4	O7	1.479767
P4	O6	1.586436
O5	C11	1.369420
O6	C12	1.449826
C8	H20	1.088871
C8	H19	1.088535
C8	C9	1.517520
C9	H21	1.093484
C9	C10	1.517631
C9	H22	1.092406
C10	H25	1.089864
C10	H24	1.090804
C10	H23	1.090592
C11	C14	1.384455
C11	C13	1.390102
C12	C15	1.507058
C12	H26	1.088042
C12	H27	1.090355
C13	C16	1.384936
C14	C17	1.385883
C14	H28	1.081338
C15	H31	1.089828
C15	H29	1.090308
C15	H30	1.089841
C16	C18	1.386318
C16	H32	1.081282
C17	C18	1.386023
C17	H33	1.081100

Solvation input


CPCM Dielectric	-0.02639321Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05332750	Eh
Nuclear Repulsion	2264.96348744	Eh
Electronic Energy	-6693.01681494	Eh
One Electron Energy	-10642.27992962	Eh
Two Electron Energy	3949.26311468	Eh
Potential Energy	-8847.47741497	Eh
Kinetic Energy	4419.42408747	Eh
Virial Ratio	2.00195257
Dispersion correction	-0.018222777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-79.77056	79.60247	-0.16810
y	-11.59145	10.98386	-0.60759
z	-2.76115	4.39768	1.63654
μ [Debye]			4.45771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0533275	Eh
Final Single Point Energy	-4428.07155027
CPCM Dielectric	-0.02639321	Eh
Nuclear Repulsion	2264.96348744	Eh
Dispersion correction	-0.018222777	Eh

Report data

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