Halofenozide_CONF5_water

Title:	Halofenozide_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344511
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_CONF5_water
Cl	5.749696	0.952987	0.309118
O	-3.823467	-0.936044	-0.424806
O	-0.535948	0.287555	-1.904003
N	-2.271523	0.610254	0.175553
N	-0.919827	0.794379	0.264921
C	-3.143025	1.819226	0.033180
C	-4.358257	1.685910	0.949608
C	-2.348493	3.042529	0.484522
C	-3.569467	2.017890	-1.419903
C	-2.695786	-0.665435	-0.044752
C	-1.711347	-1.762906	0.210162
C	-0.113324	0.600445	-0.802340
C	1.338329	0.735422	-0.514839
C	-1.489283	-2.693084	-0.800119
C	-1.076998	-1.913002	1.440232
C	-0.612774	-3.748203	-0.592771
C	-0.219209	-2.981535	1.651271
C	2.216231	-0.128524	-1.163124
C	1.838512	1.682870	0.373882
C	0.023652	-3.893550	0.632089
C	3.575162	-0.070842	-0.908310
C	3.199069	1.761386	0.622910
C	4.053494	0.875798	-0.014682
H	-4.910895	2.626092	0.940626
H	-5.047246	0.903855	0.641764
H	-4.053022	1.492319	1.978782
H	-1.497959	3.255011	-0.162262
H	-1.991320	2.950781	1.511286
H	-3.010084	3.907741	0.445533
H	-4.162989	1.188520	-1.798868
H	-4.178984	2.919619	-1.496739
H	-2.705436	2.149396	-2.071581
H	-0.533111	0.929773	1.188393
H	-1.986766	-2.586118	-1.755695
H	-1.255408	-1.205244	2.240393
H	-0.428910	-4.457732	-1.388597
H	0.264420	-3.098683	2.611972
H	1.842622	-0.870318	-1.856441
H	1.180273	2.386978	0.867742
H	0.704689	-4.718619	0.794496
H	4.249206	-0.758366	-1.400131
H	3.582265	2.506214	1.306406

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	1.728556
O2	C10	1.220383
O3	C12	1.220726
N4	N5	1.367103
N4	C10	1.362320
N4	C6	1.497130
N5	C12	1.351704
N5	H33	1.010288
C6	C9	1.527341
C6	C8	1.526912
C6	C7	1.527875
C7	H26	1.090800
C7	H24	1.090611
C7	H25	1.086777
C8	H29	1.089869
C8	H28	1.090979
C8	H27	1.089443
C9	H31	1.091114
C9	H32	1.090196
C9	H30	1.087997
C10	C11	1.496176
C11	C15	1.392121
C11	C14	1.391119
C12	C13	1.485992
C13	C19	1.392001
C13	C18	1.391901
C14	H34	1.082616
C14	C16	1.387277
C15	H35	1.083055
C15	C17	1.386399
C16	C20	1.387965
C16	H36	1.081932
C17	H37	1.081927
C17	C20	1.389059
C18	C21	1.383817
C18	H38	1.081911
C19	C22	1.385386
C19	H39	1.083026
C20	H40	1.082093
C21	H41	1.081163
C21	C23	1.386903
C22	H42	1.081099
C22	C23	1.385941

Solvation input


CPCM Dielectric	-0.04970449Eh
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	-1417.62485295	Eh
Nuclear Repulsion	2065.57172101	Eh
Electronic Energy	-3483.19657396	Eh
One Electron Energy	-6041.70507194	Eh
Two Electron Energy	2558.50849799	Eh
Potential Energy	-2830.39269177	Eh
Kinetic Energy	1412.76783882	Eh
Virial Ratio	2.00343794
Dispersion correction	-0.024025005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.46221	32.05175	1.58955
y	7.20129	-5.79603	1.40526
z	2.78209	-0.36270	2.41939
μ [Debye]			8.17924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.62485295	Eh
Final Single Point Energy	-1417.64887795
CPCM Dielectric	-0.04970449	Eh
Nuclear Repulsion	2065.57172101	Eh
Dispersion correction	-0.024025005	Eh

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