Nitenpyram_CONF31_water

Title:	Nitenpyram_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352623
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15ClN4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Nitenpyram_CONF31_water
Cl	4.651869	-2.883352	0.919142
O	-5.236137	2.167850	-0.499108
O	-3.770325	3.102040	0.760386
N	-1.048813	0.259019	-0.625338
N	-1.248807	2.221228	0.603299
N	2.238510	-1.909586	0.919654
N	-4.075114	2.236760	-0.080434
C	0.260465	0.522116	-1.203087
C	-1.679643	-0.972840	-1.103684
C	-1.805620	1.297719	-0.174032
C	1.376556	-0.329258	-0.661238
C	-2.478486	-1.705466	-0.043705
C	2.611662	-0.320711	-1.305815
C	1.252263	-1.145776	0.450164
C	-3.156351	1.359422	-0.565932
C	3.645913	-1.099694	-0.827832
C	-0.025574	2.089351	1.363315
C	3.385833	-1.874840	0.292358
H	0.517977	1.574582	-1.095207
H	0.194058	0.357954	-2.284378
H	-2.284595	-0.787369	-1.996841
H	-0.868408	-1.621874	-1.432275
H	-2.857567	-2.636742	-0.464267
H	-1.855647	-1.955547	0.815345
H	-3.334711	-1.134399	0.312552
H	-1.876951	2.969812	0.864128
H	2.764079	0.293380	-2.185170
H	0.319090	-1.205763	0.995476
H	-3.538016	0.690859	-1.316849
H	4.612265	-1.109966	-1.310998
H	0.851599	2.445331	0.823446
H	0.142247	1.058507	1.668014
H	-0.127929	2.692369	2.261903

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	C18	1.735742
O2	N7	1.236127
O3	N7	1.244421
N4	C9	1.464322
N4	C10	1.362106
N4	C8	1.455068
N5	H26	1.011422
N5	C10	1.329343
N5	C17	1.446138
N6	C14	1.332858
N6	C18	1.308074
N7	C15	1.359984
C8	H19	1.088869
C8	H20	1.095696
C8	C11	1.504692
C9	H21	1.094576
C9	H22	1.089642
C9	C12	1.516063
C10	C15	1.407788
C11	C13	1.393212
C11	C14	1.384689
C12	H23	1.089885
C12	H24	1.090154
C12	H25	1.089109
C13	H27	1.083330
C13	C16	1.380202
C14	H28	1.082486
C15	H29	1.075417
C16	H30	1.080459
C16	C18	1.386838
C17	H33	1.086999
C17	H32	1.087954
C17	H31	1.089776

Solvation input


CPCM Dielectric	-0.05529441Eh
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	-1257.85908408	Eh
Nuclear Repulsion	1435.61202592	Eh
Electronic Energy	-2693.47110999	Eh
One Electron Energy	-4569.67763421	Eh
Two Electron Energy	1876.20652422	Eh
Potential Energy	-2511.72819059	Eh
Kinetic Energy	1253.86910651	Eh
Virial Ratio	2.00318213
Dispersion correction	-0.016077332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10891	16.91501	3.80609
y	5.64136	-6.34213	-0.70077
z	-5.22803	3.44971	-1.77832
μ [Debye]			10.82574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85908408	Eh
Final Single Point Energy	-1257.87516141
CPCM Dielectric	-0.05529441	Eh
Nuclear Repulsion	1435.61202592	Eh
Dispersion correction	-0.016077332	Eh

Report data

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