Nitenpyram_CONF53_water

Title:	Nitenpyram_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352610
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_CONF53_water
Cl	4.717517	-1.617578	-0.793471
O	-2.512482	4.003330	1.271625
O	-2.283052	3.505090	-0.804210
N	-1.625028	-0.418967	0.454713
N	-1.994009	0.890990	-1.436809
N	2.534493	-2.240765	0.475637
N	-2.327537	3.157328	0.388291
C	-0.638859	-0.505044	1.525209
C	-2.054145	-1.689531	-0.122556
C	-1.922505	0.781437	-0.115001
C	0.738850	-0.730172	0.962628
C	-2.955391	-2.473741	0.817376
C	1.441435	0.297577	0.337764
C	1.338945	-1.977590	1.001115
C	-2.188567	1.855430	0.756500
C	2.683024	0.043409	-0.211120
C	-1.293060	0.070449	-2.404022
C	3.165587	-1.253296	-0.108001
H	-0.907027	-1.319520	2.197222
H	-0.649248	0.403269	2.123609
H	-2.607892	-1.501752	-1.037777
H	-1.183762	-2.291209	-0.400038
H	-3.863057	-1.916749	1.048655
H	-3.248580	-3.405157	0.332324
H	-2.466390	-2.737081	1.754915
H	-2.322915	1.787577	-1.767030
H	1.024385	1.296351	0.283329
H	0.837569	-2.809712	1.482392
H	-2.316578	1.669938	1.809126
H	3.254550	0.820314	-0.698015
H	-0.833478	0.729205	-3.137754
H	-1.962464	-0.608443	-2.931460
H	-0.502778	-0.508833	-1.933776

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	1.735240
O2	N7	1.237014
O3	N7	1.242971
N4	C10	1.361630
N4	C9	1.460039
N4	C8	1.458047
N5	C17	1.449178
N5	C10	1.328266
N5	H26	1.010492
N6	C18	1.309201
N6	C14	1.332187
N7	C15	1.360084
C8	H20	1.087761
C8	C11	1.505079
C8	H19	1.089443
C9	H21	1.086060
C9	C12	1.520099
C9	H22	1.093883
C10	C15	1.408462
C11	C14	1.384791
C11	C13	1.392964
C12	H25	1.089701
C12	H23	1.089765
C12	H24	1.090308
C13	H27	1.083717
C13	C16	1.381093
C14	H28	1.084174
C15	H29	1.076483
C16	H30	1.080412
C16	C18	1.387424
C17	H33	1.086851
C17	H31	1.087905
C17	H32	1.089581

Solvation input


CPCM Dielectric	-0.05459662Eh
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	-1257.85687016	Eh
Nuclear Repulsion	1454.99584682	Eh
Electronic Energy	-2712.85271698	Eh
One Electron Energy	-4608.37203781	Eh
Two Electron Energy	1895.51932083	Eh
Potential Energy	-2511.73110836	Eh
Kinetic Energy	1253.87423820	Eh
Virial Ratio	2.00317626
Dispersion correction	-0.016550801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.28965	22.99761	-0.29205
y	-7.68238	4.13304	-3.54934
z	-0.03775	-0.73233	-0.77008
μ [Debye]			9.26141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85687016	Eh
Final Single Point Energy	-1257.87342096
CPCM Dielectric	-0.05459662	Eh
Nuclear Repulsion	1454.99584682	Eh
Dispersion correction	-0.016550801	Eh

Report data

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