Profenofos_CONF519_octanol

Title:	Profenofos_CONF519_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395477
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_CONF519_octanol
Br	4.574887	-0.450979	-0.157051
Cl	0.009732	0.894791	2.626582
S	-2.690360	-1.447924	-1.282302
P	-2.477356	0.575097	-1.010027
O	-1.305507	0.773589	0.105308
O	-3.727498	1.020891	-0.150157
O	-2.226683	1.279251	-2.283195
C	-3.085734	-2.077292	0.403793
C	-2.218124	-3.273763	0.750771
C	-0.754152	-2.929649	0.961678
C	0.011544	0.478344	-0.033406
C	-4.223606	2.382452	-0.164940
C	0.775474	0.513876	1.130804
C	0.628035	0.156493	-1.234330
C	-3.338320	3.329583	0.605714
C	2.132500	0.242894	1.105626
C	1.983566	-0.130045	-1.270430
C	2.727640	-0.080779	-0.103918
H	-4.141637	-2.343188	0.390734
H	-2.953133	-1.282749	1.137558
H	-2.631904	-3.701767	1.668003
H	-2.322198	-4.046957	-0.014959
H	-0.285829	-2.563404	0.047192
H	-0.637854	-2.162900	1.729828
H	-0.193581	-3.807114	1.285561
H	-4.349987	2.709961	-1.198263
H	-5.211705	2.315408	0.286246
H	0.073636	0.132855	-2.162089
H	-3.838777	4.296151	0.675478
H	-3.156137	2.974142	1.620212
H	-2.379238	3.493883	0.113288
H	2.701810	0.286314	2.024349
H	2.439079	-0.381779	-2.218322

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	1.884726
Cl2	C13	1.723023
S3	P4	2.052345
S3	C8	1.842645
P4	O7	1.476356
P4	O6	1.581444
P4	O5	1.629908
O5	C11	1.356847
O6	C12	1.449203
C8	C9	1.518118
C8	H19	1.088946
C8	H20	1.089630
C9	C10	1.518588
C9	H21	1.093488
C9	H22	1.093162
C10	H23	1.090755
C10	H24	1.091551
C10	H25	1.090452
C11	C14	1.387756
C11	C13	1.392924
C12	H27	1.088303
C12	H26	1.091325
C12	C15	1.508210
C13	C16	1.384047
C14	H28	1.081043
C14	C17	1.385955
C15	H30	1.090291
C15	H29	1.090678
C15	H31	1.090558
C16	H32	1.081689
C16	C18	1.386345
C17	C18	1.384494
C17	H33	1.081370

Solvation input


CPCM Dielectric	-0.02012132Eh
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	-4428.06629527	Eh
Nuclear Repulsion	2271.00464406	Eh
Electronic Energy	-6699.07093933	Eh
One Electron Energy	-10653.90748650	Eh
Two Electron Energy	3954.83654718	Eh
Potential Energy	-8847.48318794	Eh
Kinetic Energy	4419.41689267	Eh
Virial Ratio	2.00195714
Dispersion correction	-0.019056155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.49942	64.46995	-1.02946
y	-1.23786	0.67927	-0.55859
z	3.87474	-2.52119	1.35356
μ [Debye]			4.54971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06629527	Eh
Final Single Point Energy	-4428.08535142
CPCM Dielectric	-0.02012132	Eh
Nuclear Repulsion	2271.00464406	Eh
Dispersion correction	-0.019056155	Eh

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