Halofenozide_CONF1_water

Title:	Halofenozide_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344514
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_CONF1_water
Cl	5.750632	0.465415	-0.347030
O	-3.852632	-0.882091	0.518799
O	-0.547411	1.073884	1.781388
N	-2.292136	0.579922	-0.257760
N	-0.942554	0.728919	-0.417551
C	-3.181936	1.773930	-0.403977
C	-2.356781	2.936066	-0.950495
C	-4.287616	1.461605	-1.412059
C	-3.771054	2.186515	0.944500
C	-2.713572	-0.644608	0.154627
C	-1.685832	-1.733756	0.110963
C	-0.128448	0.886004	0.650200
C	1.324120	0.794740	0.350406
C	-1.163099	-2.243695	1.292642
C	-1.301657	-2.275338	-1.112261
C	-0.231811	-3.272411	1.247056
C	-0.388623	-3.318060	-1.150703
C	2.207489	1.604721	1.058710
C	1.822403	-0.130266	-0.563102
C	0.155973	-3.810664	0.028168
C	3.570595	1.517167	0.838209
C	3.186905	-0.239255	-0.778228
C	4.047385	0.591421	-0.078973
H	-1.579591	3.262865	-0.260025
H	-1.896145	2.706089	-1.911621
H	-3.028730	3.780059	-1.105655
H	-3.866420	1.174533	-2.376243
H	-4.891418	2.356211	-1.567130
H	-4.957050	0.671726	-1.080547
H	-2.987104	2.401318	1.669650
H	-4.358634	3.096095	0.813270
H	-4.430170	1.430916	1.365107
H	-0.569233	0.637061	-1.352231
H	-1.465346	-1.829618	2.246118
H	-1.711866	-1.882584	-2.034608
H	0.187813	-3.655524	2.167693
H	-0.097187	-3.740173	-2.103245
H	1.835567	2.321671	1.778647
H	1.160418	-0.799095	-1.099230
H	0.879121	-4.614900	-0.003583
H	4.251264	2.160124	1.378765
H	3.567737	-0.969330	-1.478776

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	1.728810
O2	C10	1.219212
O3	C12	1.220826
N4	N5	1.367152
N4	C10	1.359097
N4	C6	1.496255
N5	C12	1.351864
N5	H33	1.010660
C6	C9	1.528292
C6	C8	1.528497
C6	C7	1.526474
C7	H26	1.089915
C7	H25	1.090339
C7	H24	1.089757
C8	H28	1.090387
C8	H27	1.090627
C8	H29	1.087176
C9	H32	1.087324
C9	H30	1.089294
C9	H31	1.090783
C10	C11	1.498132
C11	C14	1.389119
C11	C15	1.391826
C12	C13	1.485988
C13	C18	1.392158
C13	C19	1.392271
C14	H34	1.082557
C14	C16	1.388392
C15	H35	1.083167
C15	C17	1.386498
C16	H36	1.081865
C16	C20	1.387725
C17	H37	1.081874
C17	C20	1.388877
C18	C21	1.383598
C18	H38	1.081967
C19	H39	1.083046
C19	C22	1.385649
C20	H40	1.082010
C21	H41	1.081159
C21	C23	1.387644
C22	H42	1.081115
C22	C23	1.385426

Solvation input


CPCM Dielectric	-0.04748623Eh
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	-1417.62423863	Eh
Nuclear Repulsion	2072.41272006	Eh
Electronic Energy	-3490.03695869	Eh
One Electron Energy	-6055.09815677	Eh
Two Electron Energy	2565.06119808	Eh
Potential Energy	-2830.39588473	Eh
Kinetic Energy	1412.77164609	Eh
Virial Ratio	2.00343480
Dispersion correction	-0.024856413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.53820	32.10782	1.56963
y	7.39464	-6.74129	0.65334
z	-4.78844	2.17533	-2.61311
μ [Debye]			7.92409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.62423863	Eh
Final Single Point Energy	-1417.64909505
CPCM Dielectric	-0.04748623	Eh
Nuclear Repulsion	2072.41272006	Eh
Dispersion correction	-0.024856413	Eh

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