Fenhexamid_CONF8_octanol

Title:	Fenhexamid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459306
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF8_octanol
Cl	-0.666912	-1.016386	1.374528
Cl	-3.775252	-0.913358	1.231291
O	0.907706	-0.990857	-1.453397
O	-4.800126	1.279846	-0.525784
N	0.740397	0.968770	-0.374493
C	2.980659	0.139120	-0.947457
C	3.526126	0.910577	0.264012
C	3.655954	-1.238642	-0.977639
C	3.343621	0.163363	1.579600
C	3.491089	-2.015131	0.324991
C	3.993297	-1.214122	1.520712
C	3.304032	0.905969	-2.236279
C	1.459940	-0.036502	-0.935295
C	-0.664215	1.007701	-0.407587
C	-1.431533	0.129571	0.352497
C	-1.320165	1.958092	-1.180021
C	-2.821430	0.192091	0.312609
C	-2.696886	2.045550	-1.200675
C	-3.469624	1.158094	-0.458834
H	3.108740	1.920304	0.326871
H	4.596393	1.062650	0.088172
H	4.723662	-1.073931	-1.158608
H	3.291927	-1.825001	-1.823031
H	2.278312	0.059104	1.808883
H	3.775201	0.749860	2.394717
H	4.032891	-2.961568	0.252921
H	2.439939	-2.279369	0.476052
H	5.079906	-1.095341	1.445844
H	3.805204	-1.760609	2.448342
H	2.952242	0.371946	-3.120747
H	2.851729	1.899743	-2.240924
H	4.383594	1.033739	-2.332879
H	1.213997	1.800810	-0.060288
H	-0.732000	2.644250	-1.775539
H	-3.189068	2.796955	-1.804225
H	-5.256062	0.640280	0.036844

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	1.715345
Cl2	C17	1.725042
O3	C13	1.218272
O4	C19	1.337737
O4	H36	0.966164
N5	C14	1.405541
N5	H33	1.007627
N5	C13	1.357502
C6	C7	1.536339
C6	C12	1.534174
C6	C8	1.534654
C6	C13	1.530875
C7	C9	1.523945
C7	H20	1.094400
C7	H21	1.095225
C8	C10	1.525438
C8	H23	1.091339
C8	H22	1.095390
C9	H25	1.093003
C9	C11	1.524143
C9	H24	1.094680
C10	C11	1.524328
C10	H26	1.092926
C10	H27	1.094330
C11	H28	1.095643
C11	H29	1.092943
C12	H31	1.091873
C12	H32	1.091380
C12	H30	1.091430
C14	C16	1.389305
C14	C15	1.391983
C15	C17	1.391874
C16	H34	1.082309
C16	C18	1.379651
C17	C19	1.395866
C18	H35	1.082185
C18	C19	1.391054

Solvation input


CPCM Dielectric	-0.02786541Eh
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	-1669.48090801	Eh
Nuclear Repulsion	1775.14949867	Eh
Electronic Energy	-3444.63040669	Eh
One Electron Energy	-5819.36672531	Eh
Two Electron Energy	2374.73631863	Eh
Potential Energy	-3334.29691479	Eh
Kinetic Energy	1664.81600678	Eh
Virial Ratio	2.00280205
Dispersion correction	-0.019543602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.24433	-42.53060	0.71373
y	6.20050	-4.08564	2.11486
z	-8.36415	8.81207	0.44792
μ [Debye]			5.78652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.48090801	Eh
Final Single Point Energy	-1669.50045162
CPCM Dielectric	-0.02786541	Eh
Nuclear Repulsion	1775.14949867	Eh
Dispersion correction	-0.019543602	Eh

Report data

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