Halofenozide_CONF4_water

Title:	Halofenozide_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344512
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_water
Cl	5.727679	0.767982	-0.604079
O	-3.865041	-0.850157	0.514621
O	-0.518074	0.633082	1.825754
N	-2.285310	0.592005	-0.254077
N	-0.933548	0.742565	-0.393071
C	-3.143080	1.819765	-0.274536
C	-3.624154	2.173143	1.132319
C	-2.314690	2.983806	-0.812591
C	-4.321820	1.604004	-1.222309
C	-2.723844	-0.636525	0.138733
C	-1.730637	-1.755423	0.086837
C	-0.110744	0.731864	0.679583
C	1.336936	0.788062	0.347592
C	-1.487013	-2.472594	1.253178
C	-1.094780	-2.122278	-1.095849
C	-0.581692	-3.524042	1.245864
C	-0.206996	-3.186795	-1.103996
C	1.828396	1.548789	-0.709344
C	2.218577	0.042128	1.124671
C	0.060469	-3.881568	0.068608
C	3.182744	1.555118	-0.999612
C	3.571781	0.029635	0.834886
C	4.040242	0.786627	-0.228605
H	-4.179742	3.111299	1.096697
H	-4.284364	1.417922	1.552742
H	-2.784137	2.313624	1.812198
H	-1.911745	2.783559	-1.806131
H	-1.492987	3.258906	-0.151755
H	-2.969310	3.851337	-0.895222
H	-4.904270	2.524231	-1.279338
H	-3.974663	1.369392	-2.229476
H	-4.995102	0.814813	-0.898444
H	-0.559013	0.696741	-1.330343
H	-1.986103	-2.197903	2.173765
H	-1.291919	-1.582948	-2.014267
H	-0.379718	-4.064303	2.161147
H	0.281045	-3.470478	-2.026927
H	1.167271	2.160465	-1.310093
H	1.851700	-0.553485	1.950021
H	0.765892	-4.702054	0.063206
H	3.558964	2.153916	-1.817320
H	4.249049	-0.567607	1.429363

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	1.728807
O2	C10	1.220353
O3	C12	1.220403
N4	N5	1.367205
N4	C10	1.362313
N4	C6	1.497859
N5	C12	1.351927
N5	H33	1.010374
C6	C7	1.528250
C6	C9	1.527827
C6	C8	1.526671
C7	H25	1.087654
C7	H26	1.089770
C7	H24	1.090910
C8	H29	1.089938
C8	H27	1.090681
C8	H28	1.089761
C9	H30	1.090559
C9	H31	1.090847
C9	H32	1.086747
C10	C11	1.497026
C11	C14	1.390697
C11	C15	1.391992
C12	C13	1.486322
C13	C18	1.391888
C13	C19	1.391963
C14	H34	1.082602
C14	C16	1.387517
C15	H35	1.083158
C15	C17	1.386154
C16	H36	1.081859
C16	C20	1.387850
C17	H37	1.081879
C17	C20	1.388973
C18	C21	1.385119
C18	H38	1.082651
C19	H39	1.081922
C19	C22	1.383941
C20	H40	1.082057
C21	H41	1.081086
C21	C23	1.385761
C22	H42	1.081107
C22	C23	1.386905

Solvation input


CPCM Dielectric	-0.04910828Eh
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	-1417.62440860	Eh
Nuclear Repulsion	2068.57112601	Eh
Electronic Energy	-3486.19553461	Eh
One Electron Energy	-6047.65384635	Eh
Two Electron Energy	2561.45831174	Eh
Potential Energy	-2830.39279954	Eh
Kinetic Energy	1412.76839094	Eh
Virial Ratio	2.00343724
Dispersion correction	-0.024212731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26357	31.86512	1.60155
y	7.23496	-6.25249	0.98247
z	-2.91046	0.38397	-2.52649
μ [Debye]			8.00298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.6244086	Eh
Final Single Point Energy	-1417.64862134
CPCM Dielectric	-0.04910828	Eh
Nuclear Repulsion	2068.57112601	Eh
Dispersion correction	-0.024212731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License