Nitenpyram_CONF41_octanol

Title:	Nitenpyram_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352656
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_CONF41_octanol
Cl	5.067393	-1.355553	0.321154
O	-1.459255	3.859459	-1.307550
O	-3.156970	3.288225	-0.129148
N	-1.608180	-0.592039	-0.134485
N	-3.285180	0.773706	0.723371
N	2.890305	-2.057174	-0.916878
N	-2.084260	2.998910	-0.685846
C	-0.665528	-0.884570	-1.199626
C	-1.718150	-1.637326	0.889885
C	-2.173950	0.630538	-0.000982
C	0.773966	-0.941652	-0.754549
C	-1.311279	-1.197340	2.284118
C	1.336568	-0.027188	0.132432
C	1.606011	-1.941128	-1.237796
C	-1.557579	1.741290	-0.618087
C	2.670290	-0.136411	0.478692
C	-4.313787	-0.214777	0.963824
C	3.390064	-1.177052	-0.087371
H	-0.789507	-0.165720	-2.009193
H	-0.939316	-1.851877	-1.627401
H	-2.714461	-2.077454	0.900853
H	-1.053866	-2.439305	0.569966
H	-1.930616	-0.390466	2.674941
H	-1.410398	-2.043925	2.964322
H	-0.272014	-0.869285	2.309618
H	-3.577184	1.739578	0.804905
H	0.747297	0.771298	0.565196
H	1.217390	-2.692883	-1.916985
H	-0.594395	1.657236	-1.088299
H	3.130060	0.561056	1.164216
H	-4.422818	-0.899952	0.124339
H	-5.254616	0.318064	1.080520
H	-4.147037	-0.790235	1.875331

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	1.735566
O2	N7	1.231946
O3	N7	1.242708
N4	C9	1.467669
N4	C10	1.353740
N4	C8	1.452134
N5	C10	1.334173
N5	H26	1.012335
N5	C17	1.446703
N6	C14	1.328859
N6	C18	1.308608
N7	C15	1.365135
C8	H19	1.089732
C8	C11	1.507811
C8	H20	1.092536
C9	C12	1.517570
C9	H21	1.089251
C9	H22	1.089400
C10	C15	1.412268
C11	C14	1.387364
C11	C13	1.392660
C12	H25	1.090111
C12	H23	1.089664
C12	H24	1.090508
C13	C16	1.382259
C13	H27	1.082638
C14	H28	1.085108
C15	H29	1.075122
C16	H30	1.080644
C16	C18	1.386159
C17	H32	1.087519
C17	H33	1.090781
C17	H31	1.089076

Solvation input


CPCM Dielectric	-0.04379849Eh
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	-1257.86061057	Eh
Nuclear Repulsion	1448.51060890	Eh
Electronic Energy	-2706.37121947	Eh
One Electron Energy	-4595.71100563	Eh
Two Electron Energy	1889.33978616	Eh
Potential Energy	-2511.72981003	Eh
Kinetic Energy	1253.86919946	Eh
Virial Ratio	2.00318328
Dispersion correction	-0.016310711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.67412	25.98092	-1.69320
y	-6.83093	3.12578	-3.70516
z	7.75203	-6.36127	1.39075
μ [Debye]			10.94134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86061057	Eh
Final Single Point Energy	-1257.87692128
CPCM Dielectric	-0.04379849	Eh
Nuclear Repulsion	1448.5106089	Eh
Dispersion correction	-0.016310711	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License