Halofenozide_CONF6_water

Title:	Halofenozide_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344510
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_CONF6_water
Cl	5.749105	0.592826	-0.294127
O	-3.874920	-0.886062	0.263666
O	-0.621387	0.765614	1.745115
N	-2.278332	0.582658	-0.410542
N	-0.925017	0.755448	-0.494497
C	-3.168428	1.779765	-0.539129
C	-4.234906	1.509000	-1.599922
C	-3.803241	2.133161	0.805949
C	-2.328684	2.967397	-1.001760
C	-2.712676	-0.647729	-0.021985
C	-1.686308	-1.735172	0.053401
C	-0.156219	0.787332	0.617333
C	1.308067	0.780954	0.361499
C	-0.967028	-2.147202	-1.064732
C	-1.498633	-2.377952	1.272196
C	-0.052097	-3.183130	-0.956306
C	-0.567292	-3.400970	1.381337
C	2.111107	0.026137	1.211808
C	1.890899	1.485869	-0.687463
C	0.157815	-3.803773	0.268468
C	3.478469	-0.041454	1.010179
C	3.261240	1.440562	-0.887000
C	4.041198	0.671023	-0.038364
H	-3.777312	1.254932	-2.556758
H	-4.919043	0.710506	-1.323312
H	-4.829496	2.411115	-1.747044
H	-3.041792	2.319298	1.563292
H	-4.472172	1.359154	1.174700
H	-4.389727	3.045967	0.695042
H	-1.825802	2.781161	-1.951309
H	-2.998241	3.814791	-1.148478
H	-1.583140	3.265843	-0.264964
H	-0.504061	0.661162	-1.408119
H	-1.118733	-1.664398	-2.022395
H	-2.062487	-2.067239	2.142639
H	0.502512	-3.501593	-1.828933
H	-0.410085	-3.883329	2.336996
H	1.670867	-0.533583	2.026625
H	1.291043	2.096344	-1.350564
H	0.884106	-4.601422	0.354121
H	4.094582	-0.644372	1.662935
H	3.709869	1.999616	-1.696392

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	1.728721
O2	C10	1.220332
O3	C12	1.220141
N4	N5	1.366882
N4	C10	1.361427
N4	C6	1.497288
N5	C12	1.352122
N5	H33	1.010346
C6	C8	1.528761
C6	C7	1.528388
C6	C9	1.526325
C7	H26	1.090410
C7	H24	1.090632
C7	H25	1.087267
C8	H28	1.087443
C8	H27	1.089963
C8	H29	1.090633
C9	H31	1.089913
C9	H30	1.090512
C9	H32	1.089851
C10	C11	1.497213
C11	C15	1.390629
C11	C14	1.391889
C12	C13	1.486481
C13	C19	1.391733
C13	C18	1.391994
C14	H34	1.083159
C14	C16	1.386363
C15	H35	1.082656
C15	C17	1.387758
C16	H36	1.081891
C16	C20	1.389004
C17	H37	1.081974
C17	C20	1.387987
C18	H38	1.082139
C18	C21	1.383800
C19	C22	1.385533
C19	H39	1.082686
C20	H40	1.082164
C21	H41	1.081294
C21	C23	1.386986
C22	H42	1.081168
C22	C23	1.385896

Solvation input


CPCM Dielectric	-0.04917838Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1417.62413929	Eh
Nuclear Repulsion	2072.65792585	Eh
Electronic Energy	-3490.28206514	Eh
One Electron Energy	-6055.81440668	Eh
Two Electron Energy	2565.53234154	Eh
Potential Energy	-2830.39179306	Eh
Kinetic Energy	1412.76765377	Eh
Virial Ratio	2.00343757
Dispersion correction	-0.024466403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.30309	32.00385	1.70076
y	7.40779	-6.52024	0.88755
z	-4.88572	2.44149	-2.44424
μ [Debye]			7.89784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.62413929	Eh
Final Single Point Energy	-1417.64860569
CPCM Dielectric	-0.04917838	Eh
Nuclear Repulsion	2072.65792585	Eh
Dispersion correction	-0.024466403	Eh

Report data

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