Profenofos_CONF766_water

Title:	Profenofos_CONF766_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395150
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_CONF766_water
Br	4.968525	1.086116	-0.618628
Cl	0.185600	2.093462	1.913562
S	-3.367551	-1.166437	1.209896
P	-1.835228	-0.604220	-0.050146
O	-0.585855	-0.580347	0.988129
O	-2.011936	0.950843	-0.317830
O	-1.633738	-1.451243	-1.250312
C	-3.723213	-2.863770	0.609788
C	-4.691728	-2.885583	-0.556714
C	-5.010762	-4.313624	-0.972444
C	0.665927	-0.194598	0.572648
C	-2.741286	1.455000	-1.464036
C	1.159501	1.044974	0.960274
C	1.460266	-1.047885	-0.173990
C	-4.235737	1.377637	-1.278355
C	2.442800	1.433658	0.609568
C	2.744444	-0.672826	-0.533099
C	3.222811	0.567910	-0.140982
H	-4.149573	-3.363968	1.480594
H	-2.785623	-3.368116	0.379060
H	-5.609019	-2.365084	-0.274182
H	-4.267898	-2.339325	-1.400996
H	-4.113524	-4.845921	-1.291705
H	-5.457305	-4.877580	-0.152001
H	-5.715842	-4.326004	-1.803704
H	-2.415502	2.488743	-1.559872
H	-2.424379	0.920276	-2.360306
H	1.086665	-2.022146	-0.458732
H	-4.714438	1.891456	-2.112430
H	-4.601746	0.351153	-1.270283
H	-4.551401	1.868313	-0.357901
H	2.811098	2.400720	0.924277
H	3.351613	-1.355457	-1.111347

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	1.882605
Cl2	C13	1.719467
S3	C8	1.835092
S3	P4	2.061991
P4	O5	1.624659
P4	O7	1.482715
P4	O6	1.587798
O5	C11	1.374185
O6	C12	1.449108
C8	H20	1.089346
C8	H19	1.091001
C8	C9	1.516319
C9	H21	1.091864
C9	C10	1.521156
C9	H22	1.091257
C10	H24	1.091134
C10	H25	1.090085
C10	H23	1.091010
C11	C14	1.384392
C11	C13	1.389391
C12	H27	1.090715
C12	C15	1.507928
C12	H26	1.088092
C13	C16	1.385975
C14	C17	1.385187
C14	H28	1.081592
C15	H31	1.089790
C15	H30	1.089815
C15	H29	1.090342
C16	C18	1.386096
C16	H32	1.081616
C17	C18	1.386368
C17	H33	1.081208

Solvation input


CPCM Dielectric	-0.02355421Eh
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	-4428.05388149	Eh
Nuclear Repulsion	2205.02588483	Eh
Electronic Energy	-6633.07976633	Eh
One Electron Energy	-10522.81532206	Eh
Two Electron Energy	3889.73555573	Eh
Potential Energy	-8847.47821883	Eh
Kinetic Energy	4419.42433733	Eh
Virial Ratio	2.00195264
Dispersion correction	-0.016479672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.72635	84.49729	-1.22906
y	-30.07596	29.78063	-0.29533
z	-7.53435	7.17712	-0.35723
μ [Debye]			3.33878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05388149	Eh
Final Single Point Energy	-4428.07036117
CPCM Dielectric	-0.02355421	Eh
Nuclear Repulsion	2205.02588483	Eh
Dispersion correction	-0.016479672	Eh

Report data

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