Nitenpyram_CONF45_octanol

Title:	Nitenpyram_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352655
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_CONF45_octanol
Cl	4.784188	-0.216204	0.196189
O	-2.115750	3.603660	-1.457039
O	-1.690356	3.202368	0.606748
N	-1.889321	-0.851948	-0.349583
N	-1.287291	0.622857	1.322107
N	2.665370	-1.473774	1.029135
N	-1.900337	2.804206	-0.546673
C	-0.916993	-1.888874	-0.018371
C	-2.849950	-1.178699	-1.398570
C	-1.698714	0.429227	0.071073
C	0.508254	-1.408096	-0.011485
C	-3.742720	-2.344562	-1.008048
C	1.022148	-0.575447	-1.003082
C	1.384765	-1.826570	0.977487
C	-1.890293	1.468416	-0.849815
C	2.347904	-0.190136	-0.955514
C	-1.498209	-0.277653	2.431848
C	3.113768	-0.677287	0.093313
H	-1.009688	-2.655477	-0.790587
H	-1.142330	-2.391516	0.925282
H	-3.480182	-0.309669	-1.573329
H	-2.331844	-1.397196	-2.337725
H	-4.464568	-2.529324	-1.804310
H	-3.187783	-3.270603	-0.854590
H	-4.297908	-2.123389	-0.095747
H	-1.048042	1.576312	1.551305
H	0.398025	-0.221773	-1.814452
H	1.040671	-2.482129	1.770927
H	-2.022761	1.248779	-1.895260
H	2.770779	0.461671	-1.706657
H	-1.665951	0.320803	3.324602
H	-0.639262	-0.922769	2.623236
H	-2.377802	-0.899122	2.272631

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	1.735939
O2	N7	1.230567
O3	N7	1.238146
N4	C9	1.459434
N4	C10	1.361871
N4	C8	1.459568
N5	C17	1.444621
N5	H26	1.009380
N5	C10	1.331108
N6	C18	1.308134
N6	C14	1.329316
N7	C15	1.369792
C8	C11	1.504169
C8	H20	1.092660
C8	H19	1.092058
C9	H21	1.087633
C9	H22	1.094617
C9	C12	1.519468
C10	C15	1.401660
C11	C14	1.386167
C11	C13	1.393074
C12	H24	1.090439
C12	H23	1.090520
C12	H25	1.090616
C13	C16	1.381433
C13	H27	1.083022
C14	H28	1.085221
C15	H29	1.076449
C16	C18	1.387048
C16	H30	1.080690
C17	H32	1.091143
C17	H31	1.087794
C17	H33	1.088695

Solvation input


CPCM Dielectric	-0.04373216Eh
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	-1257.85930227	Eh
Nuclear Repulsion	1471.98465912	Eh
Electronic Energy	-2729.84396139	Eh
One Electron Energy	-4642.91019284	Eh
Two Electron Energy	1913.06623145	Eh
Potential Energy	-2511.73226028	Eh
Kinetic Energy	1253.87295802	Eh
Virial Ratio	2.00317922
Dispersion correction	-0.016663531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52798	27.11704	-1.41095
y	-14.19663	9.89003	-4.30660
z	-0.32891	0.37073	0.04182
μ [Debye]			11.51950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85930227	Eh
Final Single Point Energy	-1257.8759658
CPCM Dielectric	-0.04373216	Eh
Nuclear Repulsion	1471.98465912	Eh
Dispersion correction	-0.016663531	Eh

Report data

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