Nitenpyram_CONF75_water

Title:	Nitenpyram_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352607
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_CONF75_water
Cl	4.751327	0.035151	-0.198913
O	-2.261531	3.398137	-1.297075
O	-1.806301	2.994653	0.761354
N	-1.812131	-1.061235	-0.233066
N	-1.339778	0.461645	1.459468
N	2.302453	-0.278463	-1.025127
N	-2.008588	2.587803	-0.397892
C	-0.804637	-2.043359	0.171907
C	-2.605951	-1.368461	-1.427340
C	-1.702404	0.222503	0.203222
C	0.607718	-1.528470	0.116111
C	-4.078360	-1.034787	-1.278806
C	1.523691	-1.846235	1.111337
C	1.060232	-0.742648	-0.935295
C	-1.942301	1.266908	-0.713207
C	2.821802	-1.375940	1.030333
C	-1.458361	-0.434016	2.587717
C	3.139033	-0.591330	-0.064565
H	-0.897526	-2.885798	-0.512391
H	-1.005802	-2.454594	1.161723
H	-2.185136	-0.900788	-2.322238
H	-2.515439	-2.440407	-1.586340
H	-4.515877	-1.571960	-0.437370
H	-4.261331	0.029385	-1.136932
H	-4.607219	-1.341123	-2.181339
H	-1.233146	1.445583	1.669569
H	1.223786	-2.455728	1.955158
H	0.399645	-0.472899	-1.751700
H	-2.086933	1.057671	-1.757791
H	3.552399	-1.605936	1.792250
H	-0.550078	-1.009645	2.768267
H	-2.296204	-1.117741	2.469619
H	-1.641927	0.172692	3.470624

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	1.734941
O2	N7	1.236589
O3	N7	1.245110
N4	C9	1.466570
N4	C10	1.360283
N4	C8	1.464109
N5	C17	1.445412
N5	H26	1.011754
N5	C10	1.329226
N6	C14	1.329154
N6	C18	1.311652
N7	C15	1.359625
C8	C11	1.504317
C8	H19	1.089310
C8	H20	1.090558
C9	C12	1.517033
C9	H22	1.087447
C9	H21	1.093913
C10	C15	1.410026
C11	C13	1.389408
C11	C14	1.388431
C12	H24	1.089068
C12	H23	1.089950
C12	H25	1.090000
C13	H27	1.083263
C13	C16	1.383051
C14	H28	1.084277
C15	H29	1.075107
C16	H30	1.080365
C16	C18	1.383853
C17	H31	1.090378
C17	H32	1.087846
C17	H33	1.086884

Solvation input


CPCM Dielectric	-0.05976388Eh
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	-1257.85730550	Eh
Nuclear Repulsion	1476.57784476	Eh
Electronic Energy	-2734.43515026	Eh
One Electron Energy	-4652.38187131	Eh
Two Electron Energy	1917.94672105	Eh
Potential Energy	-2511.73265682	Eh
Kinetic Energy	1253.87535131	Eh
Virial Ratio	2.00317572
Dispersion correction	-0.016675101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.63867	26.82885	-0.80981
y	-14.43784	8.50493	-5.93291
z	3.87826	-1.89887	1.97939
μ [Debye]			16.03010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8573055	Eh
Final Single Point Energy	-1257.87398061
CPCM Dielectric	-0.05976388	Eh
Nuclear Repulsion	1476.57784476	Eh
Dispersion correction	-0.016675101	Eh

Report data

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