Profenofos_CONF773_water

Title:	Profenofos_CONF773_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395146
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_CONF773_water
Br	4.697645	1.607615	-0.126645
Cl	0.817272	-2.273604	-0.502578
S	-3.520525	-1.391170	0.833049
P	-2.063781	-0.041803	0.304130
O	-0.784766	-0.488526	1.205684
O	-2.505380	1.276479	1.072908
O	-1.746523	0.077400	-1.137761
C	-3.191823	-2.757014	-0.351523
C	-3.859005	-2.567419	-1.700211
C	-3.517977	-3.719007	-2.634621
C	0.457840	0.008433	0.890994
C	-3.556122	2.131301	0.554640
C	1.316704	-0.738842	0.095175
C	0.872005	1.231927	1.387854
C	-2.990250	3.223929	-0.314493
C	2.585139	-0.270682	-0.206674
C	2.137338	1.714358	1.095648
C	2.979691	0.960273	0.293219
H	-3.577114	-3.642724	0.155189
H	-2.114282	-2.892059	-0.444067
H	-4.940273	-2.501408	-1.565277
H	-3.538006	-1.625939	-2.146126
H	-3.992835	-3.582561	-3.606251
H	-2.441668	-3.788489	-2.799955
H	-3.854886	-4.675696	-2.232700
H	-4.294939	1.535644	0.013467
H	-4.046982	2.540474	1.435467
H	0.208140	1.808602	2.018057
H	-2.542245	2.828330	-1.225085
H	-3.797067	3.897628	-0.603577
H	-2.241847	3.809069	0.219614
H	3.239794	-0.864507	-0.829581
H	2.443621	2.670800	1.495506

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	1.883269
Cl2	C13	1.721115
S3	C8	1.837603
S3	P4	2.054909
P4	O7	1.481186
P4	O5	1.627342
P4	O6	1.588678
O5	C11	1.374797
O6	C12	1.450304
C8	C9	1.516587
C8	H19	1.090728
C8	H20	1.089906
C9	H21	1.091652
C9	H22	1.090076
C9	C10	1.521702
C10	H24	1.091148
C10	H23	1.090033
C10	H25	1.091010
C11	C13	1.389027
C11	C14	1.383958
C12	H26	1.092486
C12	H27	1.088220
C12	C15	1.506466
C13	C16	1.385357
C14	C17	1.385349
C14	H28	1.081863
C15	H29	1.089213
C15	H30	1.090135
C15	H31	1.089847
C16	H32	1.081302
C16	C18	1.385935
C17	H33	1.080961
C17	C18	1.386396

Solvation input


CPCM Dielectric	-0.02526852Eh
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	-4428.05533336	Eh
Nuclear Repulsion	2226.60795665	Eh
Electronic Energy	-6654.66329001	Eh
One Electron Energy	-10566.17978243	Eh
Two Electron Energy	3911.51649243	Eh
Potential Energy	-8847.47685034	Eh
Kinetic Energy	4419.42151698	Eh
Virial Ratio	2.00195361
Dispersion correction	-0.016666433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.34507	75.07799	-1.26708
y	-16.00319	16.39931	0.39612
z	-7.95666	8.62816	0.67150
μ [Debye]			3.78148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05533336	Eh
Final Single Point Energy	-4428.07199979
CPCM Dielectric	-0.02526852	Eh
Nuclear Repulsion	2226.60795665	Eh
Dispersion correction	-0.016666433	Eh

Report data

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