Profenofos_CONF852_water

Title:	Profenofos_CONF852_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395111
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_CONF852_water
Br	4.887878	-0.229279	-0.329877
Cl	0.356931	1.460274	2.316888
S	-1.832987	-1.216752	1.014113
P	-2.155180	0.155752	-0.489577
O	-0.946084	1.220304	-0.255595
O	-3.384425	1.028647	-0.009023
O	-2.234226	-0.407123	-1.858365
C	-2.676760	-2.678245	0.296110
C	-4.189152	-2.567171	0.256567
C	-4.813003	-3.869379	-0.223002
C	0.372170	0.854170	-0.303596
C	-4.185956	1.843635	-0.903696
C	1.122201	0.950113	0.862685
C	0.974525	0.432627	-1.476360
C	-5.639702	1.609775	-0.590475
C	2.471715	0.638310	0.864166
C	2.321371	0.107880	-1.488206
C	3.057119	0.212087	-0.318166
H	-2.366561	-3.494633	0.950650
H	-2.253455	-2.874923	-0.688055
H	-4.562863	-2.316557	1.250934
H	-4.490915	-1.754527	-0.408134
H	-4.566193	-4.697378	0.443083
H	-5.899290	-3.787614	-0.260606
H	-4.466837	-4.132149	-1.223657
H	-3.901766	2.881918	-0.734829
H	-3.965761	1.595095	-1.941964
H	0.400823	0.370408	-2.390877
H	-5.873610	1.861613	0.443913
H	-6.249788	2.243808	-1.233900
H	-5.924637	0.573208	-0.772278
H	3.039040	0.723130	1.780968
H	2.776145	-0.220297	-2.412211

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	1.883247
Cl2	C13	1.720642
S3	P4	2.061228
S3	C8	1.833969
P4	O7	1.482112
P4	O5	1.627861
P4	O6	1.582378
O5	C11	1.368997
O6	C12	1.451584
C8	H19	1.091391
C8	C9	1.516981
C8	H20	1.089243
C9	H21	1.091436
C9	H22	1.092373
C9	C10	1.521487
C10	H24	1.090009
C10	H25	1.090958
C10	H23	1.090948
C11	C13	1.389951
C11	C14	1.384162
C12	H26	1.089638
C12	H27	1.090073
C12	C15	1.505382
C13	C16	1.385067
C14	H28	1.081363
C14	C17	1.385495
C15	H31	1.090280
C15	H29	1.089997
C15	H30	1.090045
C16	H32	1.081470
C16	C18	1.386461
C17	H33	1.080881
C17	C18	1.386066

Solvation input


CPCM Dielectric	-0.02402515Eh
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	-4428.05559059	Eh
Nuclear Repulsion	2215.14220373	Eh
Electronic Energy	-6643.19779433	Eh
One Electron Energy	-10543.00144919	Eh
Two Electron Energy	3899.80365487	Eh
Potential Energy	-8847.47790645	Eh
Kinetic Energy	4419.42231586	Eh
Virial Ratio	2.00195348
Dispersion correction	-0.016186408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.22924	88.06688	-1.16236
y	-12.03490	11.82490	-0.20999
z	-6.39188	6.28042	-0.11146
μ [Debye]			3.01566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05559059	Eh
Final Single Point Energy	-4428.071777
CPCM Dielectric	-0.02402515	Eh
Nuclear Repulsion	2215.14220373	Eh
Dispersion correction	-0.016186408	Eh

Report data

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