Halofenozide_CONF6_octanol

Title:	Halofenozide_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344516
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_octanol
Cl	5.787379	1.051205	-0.212859
O	-3.880385	-0.833531	0.383046
O	-0.590837	0.640516	1.775362
N	-2.243674	0.533741	-0.400048
N	-0.885386	0.666841	-0.465668
C	-3.087958	1.760064	-0.548929
C	-4.218504	1.479037	-1.539449
C	-3.636289	2.216250	0.802767
C	-2.228002	2.881015	-1.129389
C	-2.725495	-0.666177	0.036760
C	-1.760537	-1.810227	0.063645
C	-0.124111	0.715516	0.653916
C	1.339186	0.821996	0.404080
C	-1.094167	-2.231652	-1.083419
C	-1.594975	-2.509443	1.254156
C	-0.255984	-3.334693	-1.033389
C	-0.738822	-3.599988	1.305835
C	2.204334	0.169505	1.277849
C	1.865061	1.560444	-0.652415
C	-0.067531	-4.013398	0.163501
C	3.573810	0.228067	1.087864
C	3.234919	1.640189	-0.842669
C	4.077403	0.965260	0.026305
H	-3.820432	1.147056	-2.499970
H	-4.924587	0.732275	-1.184996
H	-4.778929	2.398391	-1.714635
H	-2.830942	2.417807	1.509549
H	-4.308389	1.487159	1.250158
H	-4.198302	3.142508	0.671184
H	-1.784312	2.613049	-2.089769
H	-2.870275	3.745089	-1.301484
H	-1.433887	3.200213	-0.454314
H	-0.457852	0.594829	-1.377354
H	-1.235408	-1.708421	-2.021654
H	-2.120351	-2.193137	2.146550
H	0.253981	-3.662489	-1.929982
H	-0.598387	-4.128257	2.239955
H	1.811529	-0.405498	2.106195
H	1.219182	2.104386	-1.330238
H	0.597985	-4.866144	0.204146
H	4.238097	-0.295737	1.761684
H	3.635053	2.225184	-1.659521

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	1.728758
O2	C10	1.217248
O3	C12	1.217004
N4	N5	1.366370
N4	C10	1.364828
N4	C6	1.496278
N5	H33	1.009526
N5	C12	1.354761
C6	C7	1.529131
C6	C9	1.527413
C6	C8	1.528350
C7	H26	1.090861
C7	H24	1.091455
C7	H25	1.087126
C8	H27	1.090298
C8	H29	1.091387
C8	H28	1.087865
C9	H32	1.090061
C9	H31	1.090300
C9	H30	1.091328
C10	C11	1.496903
C11	C15	1.390550
C11	C14	1.391907
C12	C13	1.488286
C13	C19	1.392132
C13	C18	1.392012
C14	H34	1.083515
C14	C16	1.386273
C15	H35	1.082791
C15	C17	1.387428
C16	H36	1.082309
C16	C20	1.388777
C17	H37	1.082299
C17	C20	1.387972
C18	H38	1.082165
C18	C21	1.383831
C19	C22	1.385304
C19	H39	1.082810
C20	H40	1.082469
C21	H41	1.081518
C21	C23	1.387071
C22	H42	1.081468
C22	C23	1.385794

Solvation input


CPCM Dielectric	-0.03904374Eh
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	-1417.63450169	Eh
Nuclear Repulsion	2059.59891402	Eh
Electronic Energy	-3477.23341571	Eh
One Electron Energy	-6029.65360246	Eh
Two Electron Energy	2552.42018675	Eh
Potential Energy	-2830.39049540	Eh
Kinetic Energy	1412.75599370	Eh
Virial Ratio	2.00345319
Dispersion correction	-0.023811401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.15344	31.71947	1.56603
y	5.87168	-5.10277	0.76891
z	-5.61554	3.31564	-2.29990
μ [Debye]			7.33749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.63450169	Eh
Final Single Point Energy	-1417.65831309
CPCM Dielectric	-0.03904374	Eh
Nuclear Repulsion	2059.59891402	Eh
Dispersion correction	-0.023811401	Eh

Report data

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