Profenofos_CONF679_water

Title:	Profenofos_CONF679_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395180
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_CONF679_water
Br	4.687955	-0.243447	-0.030215
Cl	0.106176	2.757647	0.561256
S	-2.714224	-1.690788	-1.408233
P	-2.217582	0.228081	-0.868299
O	-1.287319	0.177256	0.477816
O	-3.555103	0.828842	-0.281672
O	-1.543187	0.924359	-1.987675
C	-3.703218	-2.328830	0.006176
C	-2.881956	-2.879905	1.155125
C	-2.043158	-4.089441	0.780607
C	0.070042	0.070703	0.352053
C	-3.682831	2.211849	0.147482
C	0.853738	1.218152	0.374321
C	0.673024	-1.169086	0.231605
C	-3.640517	2.320766	1.648685
C	2.232775	1.134075	0.269088
C	2.049879	-1.270842	0.122549
C	2.816627	-0.116122	0.133833
H	-4.305986	-3.116768	-0.448830
H	-4.389703	-1.548447	0.327583
H	-2.257653	-2.095335	1.585595
H	-3.594968	-3.160777	1.935406
H	-2.668586	-4.895504	0.392505
H	-1.301152	-3.852908	0.016574
H	-1.507767	-4.474190	1.648530
H	-2.912037	2.824010	-0.322619
H	-4.645142	2.539392	-0.241296
H	0.068088	-2.065962	0.231846
H	-2.669550	2.044230	2.056614
H	-3.835400	3.356981	1.926757
H	-4.407425	1.702311	2.114857
H	2.825669	2.038288	0.286555
H	2.501423	-2.248328	0.026487

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	1.882815
Cl2	C13	1.721580
S3	P4	2.054322
S3	C8	1.840043
P4	O7	1.480748
P4	O5	1.637070
P4	O6	1.579243
O5	C11	1.367333
O6	C12	1.453684
C8	H20	1.087916
C8	H19	1.091424
C8	C9	1.515994
C9	H21	1.091150
C9	H22	1.093670
C9	C10	1.518823
C10	H25	1.089938
C10	H24	1.090994
C10	H23	1.091568
C11	C13	1.389717
C11	C14	1.383897
C12	C15	1.505744
C12	H26	1.090807
C12	H27	1.088336
C13	C16	1.385599
C14	H28	1.081820
C14	C17	1.384911
C15	H30	1.090433
C15	H29	1.088878
C15	H31	1.089932
C16	C18	1.386423
C16	H32	1.081402
C17	C18	1.386149
C17	H33	1.081017

Solvation input


CPCM Dielectric	-0.02948210Eh
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	-4428.05540981	Eh
Nuclear Repulsion	2262.41905420	Eh
Electronic Energy	-6690.47446401	Eh
One Electron Energy	-10637.15075012	Eh
Two Electron Energy	3946.67628611	Eh
Potential Energy	-8847.47789879	Eh
Kinetic Energy	4419.42248897	Eh
Virial Ratio	2.00195340
Dispersion correction	-0.018645265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.75814	71.22722	-1.53093
y	-13.65183	12.50949	-1.14235
z	11.20164	-9.03374	2.16790
μ [Debye]			7.34420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05540981	Eh
Final Single Point Energy	-4428.07405508
CPCM Dielectric	-0.0294821	Eh
Nuclear Repulsion	2262.4190542	Eh
Dispersion correction	-0.018645265	Eh

Report data

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