Halofenozide_CONF2_octanol

Title:	Halofenozide_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344519
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H19ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Halofenozide_CONF2_octanol
Cl	5.776503	1.004642	-0.511020
O	-3.865197	-0.814624	0.544532
O	-0.519437	0.786786	1.726379
N	-2.268265	0.533802	-0.343923
N	-0.916445	0.665339	-0.492791
C	-3.129320	1.747231	-0.507854
C	-2.293397	2.866640	-1.124469
C	-4.272784	1.428516	-1.471586
C	-3.662192	2.228763	0.842035
C	-2.720754	-0.648214	0.163789
C	-1.737390	-1.775000	0.235758
C	-0.102262	0.780152	0.583190
C	1.350066	0.853359	0.267317
C	-1.506571	-2.371645	1.470664
C	-1.118680	-2.282658	-0.902547
C	-0.634527	-3.445959	1.571019
C	-0.264874	-3.370755	-0.802082
C	2.242108	0.266741	1.160935
C	1.842359	1.500386	-0.862684
C	-0.012118	-3.946729	0.436132
C	3.604520	0.301470	0.921875
C	3.205709	1.555593	-1.104322
C	4.074572	0.949529	-0.210843
H	-2.947922	3.722737	-1.290507
H	-1.485282	3.202264	-0.473867
H	-1.870696	2.591366	-2.092234
H	-4.966421	0.687290	-1.082140
H	-3.886972	1.069981	-2.427655
H	-4.843903	2.337685	-1.666812
H	-2.848087	2.462962	1.528892
H	-4.242033	3.142312	0.695542
H	-4.315136	1.502366	1.320631
H	-0.537994	0.522939	-1.417980
H	-1.993866	-1.988145	2.358269
H	-1.308288	-1.838355	-1.872484
H	-0.443147	-3.892630	2.538174
H	0.207142	-3.766440	-1.692051
H	1.875080	-0.237325	2.045348
H	1.176271	1.994075	-1.559352
H	0.666329	-4.786572	0.515109
H	4.289733	-0.171048	1.612612
H	3.580809	2.070679	-1.978244

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	C23	1.729079
O2	C10	1.217541
O3	C12	1.216947
N4	N5	1.366339
N4	C10	1.363701
N4	C6	1.496896
N5	H33	1.009692
N5	C12	1.354183
C6	C8	1.529009
C6	C7	1.527108
C6	C9	1.529060
C7	H25	1.090402
C7	H24	1.090355
C7	H26	1.091339
C8	H29	1.091274
C8	H28	1.091543
C8	H27	1.087298
C9	H30	1.090591
C9	H31	1.091901
C9	H32	1.087678
C10	C11	1.497275
C11	C14	1.390775
C11	C15	1.391495
C12	C13	1.488083
C13	C19	1.392084
C13	C18	1.392269
C14	H34	1.082761
C14	C16	1.387329
C15	H35	1.083575
C15	C17	1.386735
C16	H36	1.082372
C16	C20	1.387852
C17	H37	1.082317
C17	C20	1.388814
C18	H38	1.082118
C18	C21	1.383663
C19	C22	1.385698
C19	H39	1.082935
C20	H40	1.082527
C21	H41	1.081623
C21	C23	1.387076
C22	H42	1.081551
C22	C23	1.385836

Solvation input


CPCM Dielectric	-0.03885867Eh
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	-1417.63429018	Eh
Nuclear Repulsion	2060.90277146	Eh
Electronic Energy	-3478.53706163	Eh
One Electron Energy	-6032.27406129	Eh
Two Electron Energy	2553.73699965	Eh
Potential Energy	-2830.38716049	Eh
Kinetic Energy	1412.75287032	Eh
Virial Ratio	2.00345525
Dispersion correction	-0.023879020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.46597	31.93001	1.46404
y	5.73785	-5.09249	0.64536
z	-4.39407	2.03003	-2.36404
μ [Debye]			7.25575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.63429018	Eh
Final Single Point Energy	-1417.6581692
CPCM Dielectric	-0.03885867	Eh
Nuclear Repulsion	2060.90277146	Eh
Dispersion correction	-0.023879020	Eh

Report data

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