Profenofos_CONF54_octanol

Title:	Profenofos_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395467
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_CONF54_octanol
Br	4.235069	-1.113886	0.157320
Cl	-0.320400	1.162621	2.250658
S	-2.786323	-0.779123	0.358927
P	-2.425363	0.687473	-1.065091
O	-1.122191	1.520626	-0.538305
O	-3.543745	1.788588	-0.895650
O	-2.299235	0.185282	-2.447182
C	-2.458657	-2.311656	-0.597561
C	-0.989746	-2.673307	-0.702177
C	-0.321846	-2.936271	0.636273
C	0.093198	0.917408	-0.401623
C	-3.993822	2.367883	0.349086
C	0.597451	0.690138	0.873997
C	0.848537	0.566256	-1.509062
C	-3.287477	3.664367	0.653150
C	1.836232	0.094005	1.048708
C	2.087329	-0.032193	-1.350725
C	2.565481	-0.272010	-0.071518
H	-2.930747	-2.222246	-1.574190
H	-3.008897	-3.074461	-0.042797
H	-0.931835	-3.573221	-1.321447
H	-0.454510	-1.895732	-1.249953
H	0.732949	-3.179180	0.503290
H	-0.377425	-2.071392	1.298602
H	-0.790601	-3.776935	1.152404
H	-5.061930	2.530003	0.213449
H	-3.878299	1.655641	1.170127
H	0.471320	0.765748	-2.503323
H	-3.769323	4.127674	1.514869
H	-2.237633	3.518123	0.901377
H	-3.359195	4.362469	-0.181115
H	2.208242	-0.082880	2.049039
H	2.659875	-0.304689	-2.226785

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	1.883785
Cl2	C13	1.720723
S3	C8	1.835999
S3	P4	2.075819
P4	O7	1.475900
P4	O5	1.633984
P4	O6	1.578589
O5	C11	1.363717
O6	C12	1.444825
C8	H20	1.091970
C8	H19	1.088424
C8	C9	1.516389
C9	H21	1.093935
C9	H22	1.091402
C9	C10	1.518779
C10	H23	1.090542
C10	H24	1.090772
C10	H25	1.092171
C11	C13	1.390370
C11	C14	1.385737
C12	H27	1.093043
C12	C15	1.507398
C12	H26	1.088823
C13	C16	1.385813
C14	C17	1.384853
C14	H28	1.081963
C15	H30	1.088658
C15	H29	1.090591
C15	H31	1.090178
C16	H32	1.081823
C16	C18	1.385885
C17	H33	1.081455
C17	C18	1.386547

Solvation input


CPCM Dielectric	-0.02027852Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06522471	Eh
Nuclear Repulsion	2326.75317433	Eh
Electronic Energy	-6754.81839904	Eh
One Electron Energy	-10765.31749375	Eh
Two Electron Energy	4010.49909471	Eh
Potential Energy	-8847.48230263	Eh
Kinetic Energy	4419.41707792	Eh
Virial Ratio	2.00195685
Dispersion correction	-0.020715516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.15270	55.94342	-0.20928
y	5.20563	-5.47209	-0.26647
z	-3.84571	5.00913	1.16341
μ [Debye]			3.08002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06522471	Eh
Final Single Point Energy	-4428.08594022
CPCM Dielectric	-0.02027852	Eh
Nuclear Repulsion	2326.75317433	Eh
Dispersion correction	-0.020715516	Eh

Report data

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