Halofenozide_CONF4_octanol

Title:	Halofenozide_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344518
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_CONF4_octanol
Cl	5.766194	0.885012	-0.551653
O	-3.849105	-0.823879	0.581507
O	-0.485030	0.631021	1.828158
N	-2.269516	0.591605	-0.232282
N	-0.918856	0.735610	-0.386445
C	-3.130060	1.815325	-0.273740
C	-3.618598	2.193519	1.125026
C	-2.308043	2.975676	-0.830329
C	-4.302835	1.572724	-1.224364
C	-2.716410	-0.630373	0.180766
C	-1.741459	-1.764467	0.107688
C	-0.086430	0.730310	0.682690
C	1.361735	0.802361	0.345269
C	-1.487134	-2.496499	1.262385
C	-1.150108	-2.143195	-1.093967
C	-0.617147	-3.576573	1.222270
C	-0.298450	-3.236270	-1.135046
C	1.848941	1.568741	-0.709498
C	2.252466	0.077222	1.132014
C	-0.020965	-3.947395	0.025083
C	3.206517	1.605835	-0.983820
C	3.608388	0.092099	0.856362
C	4.072859	0.858707	-0.201982
H	-4.196238	3.117777	1.068611
H	-4.259919	1.433232	1.565103
H	-2.781556	2.368984	1.801300
H	-1.913064	2.769751	-1.826568
H	-1.481933	3.261084	-0.179167
H	-2.964080	3.842295	-0.916413
H	-4.876026	2.494735	-1.330997
H	-3.946843	1.288329	-2.216374
H	-4.987636	0.804454	-0.873439
H	-0.554495	0.678560	-1.326456
H	-1.953851	-2.214397	2.197923
H	-1.360592	-1.594502	-2.004251
H	-0.407458	-4.130459	2.128189
H	0.153029	-3.529634	-2.073877
H	1.183161	2.166614	-1.319080
H	1.888518	-0.520607	1.957346
H	0.656129	-4.791386	-0.005650
H	3.579825	2.212278	-1.797681
H	4.292621	-0.488195	1.460223

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	1.729261
O2	C10	1.216978
O3	C12	1.216897
N4	N5	1.367036
N4	C10	1.365120
N4	C6	1.496578
N5	C12	1.354995
N5	H33	1.009769
C6	C7	1.529133
C6	C9	1.529033
C6	C8	1.527062
C7	H25	1.087657
C7	H26	1.090309
C7	H24	1.091377
C8	H29	1.090332
C8	H27	1.091286
C8	H28	1.089921
C9	H30	1.090882
C9	H31	1.091648
C9	H32	1.087354
C10	C11	1.497344
C11	C14	1.390639
C11	C15	1.391799
C12	C13	1.488699
C13	C18	1.391848
C13	C19	1.392191
C14	H34	1.082884
C14	C16	1.387460
C15	H35	1.083506
C15	C17	1.386298
C16	H36	1.082335
C16	C20	1.387876
C17	H37	1.082266
C17	C20	1.388739
C18	C21	1.385511
C18	H38	1.082731
C19	H39	1.082142
C19	C22	1.383738
C20	H40	1.082461
C21	H41	1.081435
C21	C23	1.385648
C22	H42	1.081464
C22	C23	1.386908

Solvation input


CPCM Dielectric	-0.03878907Eh
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	-1417.63422932	Eh
Nuclear Repulsion	2062.73529477	Eh
Electronic Energy	-3480.36952409	Eh
One Electron Energy	-6035.93131251	Eh
Two Electron Energy	2555.56178842	Eh
Potential Energy	-2830.38748748	Eh
Kinetic Energy	1412.75325816	Eh
Virial Ratio	2.00345494
Dispersion correction	-0.023961356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50821	31.92342	1.41521
y	6.71648	-5.87249	0.84399
z	-3.31246	0.97119	-2.34127
μ [Debye]			7.27714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.63422932	Eh
Final Single Point Energy	-1417.65819068
CPCM Dielectric	-0.03878907	Eh
Nuclear Repulsion	2062.73529477	Eh
Dispersion correction	-0.023961356	Eh

Report data

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