fenhexamid_CONF1_octanol

Title:	fenhexamid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437615
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
fenhexamid_CONF1_octanol
Cl	1.414363	-2.103521	0.176857
Cl	4.307188	-1.105325	-0.215587
O	-1.881687	1.878971	0.615285
O	4.543609	1.885353	-0.350990
N	-0.643774	-0.005233	0.375150
C	-3.041429	-0.238689	0.758734
C	-4.325535	0.583020	0.579758
C	-3.089316	-1.416802	-0.229449
C	-4.576108	1.026212	-0.859020
C	-3.276234	-0.968970	-1.673757
C	-4.553641	-0.151806	-1.825838
C	-2.970079	-0.770006	2.196324
C	-1.815960	0.664413	0.557306
C	0.645436	0.497654	0.204814
C	1.709130	-0.404255	0.092466
C	0.955492	1.857168	0.125256
C	3.017764	0.033638	-0.089964
C	2.253808	2.287491	-0.058656
C	3.309645	1.392645	-0.171452
H	-4.324602	1.444514	1.250115
H	-5.157402	-0.051950	0.902465
H	-3.940170	-2.041627	0.061671
H	-2.218117	-2.073028	-0.136392
H	-3.827906	1.762281	-1.162894
H	-5.541886	1.534780	-0.913388
H	-3.308262	-1.845014	-2.325946
H	-2.414491	-0.376413	-2.000205
H	-5.416290	-0.798409	-1.631972
H	-4.656482	0.202666	-2.854432
H	-3.854372	-1.372410	2.410094
H	-2.094680	-1.401586	2.359214
H	-2.938920	0.043085	2.923768
H	-0.714330	-1.010636	0.385805
H	0.177012	2.596021	0.205475
H	2.458713	3.348557	-0.117211
H	5.208849	1.189406	-0.420072

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.726706
Cl2	C17	1.725002
O3	C13	1.217716
O4	H36	0.965225
O4	C19	1.340769
N5	C13	1.362214
N5	C14	1.394264
N5	H33	1.007932
C6	C8	1.538424
C6	C12	1.534293
C6	C7	1.534981
C6	C13	1.535559
C7	H20	1.091582
C7	H21	1.095139
C7	C9	1.526201
C8	H23	1.094660
C8	H22	1.095039
C8	C10	1.523653
C9	C11	1.524129
C9	H24	1.092677
C9	H25	1.092852
C10	C11	1.524026
C10	H27	1.095579
C10	H26	1.092625
C11	H29	1.092809
C11	H28	1.095373
C12	H30	1.091129
C12	H32	1.091450
C12	H31	1.091673
C14	C15	1.399109
C14	C16	1.396690
C15	C17	1.391960
C16	C18	1.380082
C16	H34	1.076276
C17	C19	1.392385
C18	H35	1.082255
C18	C19	1.388619

Solvation input


CPCM Dielectric	-0.01898145Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1669.48120433	Eh
Nuclear Repulsion	1739.05390482	Eh
Electronic Energy	-3408.53510915	Eh
One Electron Energy	-5746.14465889	Eh
Two Electron Energy	2337.60954974	Eh
Potential Energy	-3334.27004069	Eh
Kinetic Energy	1664.78883636	Eh
Virial Ratio	2.00281860
Dispersion correction	-0.018340898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.76288	47.63405	-0.12883
y	5.42863	-6.83011	-1.40149
z	-1.04191	0.93883	-0.10308
μ [Debye]			3.58690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.48120433	Eh
Final Single Point Energy	-1669.49954523
CPCM Dielectric	-0.01898145	Eh
Nuclear Repulsion	1739.05390482	Eh
Dispersion correction	-0.018340898	Eh

Report data

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