Nitenpyram_CONF5_octanol

Title:	Nitenpyram_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352650
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_CONF5_octanol
Cl	4.979195	-1.114025	-0.853019
O	-2.237736	3.443789	-1.694114
O	-2.944250	3.273439	0.322696
N	-1.554431	-0.661127	0.283955
N	-2.429701	0.995822	1.644984
N	2.798553	-2.271544	-0.036445
N	-2.371957	2.786917	-0.663253
C	-0.592302	-1.233621	1.222988
C	-1.557589	-1.278275	-1.040276
C	-1.963540	0.633950	0.451858
C	0.820988	-1.144084	0.709756
C	-2.937651	-1.343556	-1.666831
C	1.443901	0.080974	0.480591
C	1.552305	-2.286795	0.428067
C	-1.865137	1.515335	-0.631966
C	2.735684	0.113505	-0.007109
C	-2.926920	0.116345	2.676868
C	3.354996	-1.105894	-0.242506
H	-0.852742	-2.277893	1.406045
H	-0.653860	-0.722634	2.181310
H	-0.842264	-0.804584	-1.720425
H	-1.197427	-2.297821	-0.897470
H	-2.878044	-1.881755	-2.613313
H	-3.634901	-1.877570	-1.020435
H	-3.353837	-0.359017	-1.877468
H	-2.661365	1.976633	1.724669
H	0.930453	1.012739	0.685037
H	1.115835	-3.267522	0.586263
H	-1.353996	1.219838	-1.531718
H	3.243195	1.049152	-0.194206
H	-3.164027	-0.865838	2.273426
H	-3.840535	0.545887	3.084454
H	-2.219250	-0.004720	3.498662

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	1.735170
O2	N7	1.229703
O3	N7	1.239483
N4	C8	1.461241
N4	C9	1.460982
N4	C10	1.368498
N5	C10	1.331092
N5	H26	1.010944
N5	C17	1.444123
N6	C18	1.307987
N6	C14	1.330089
N7	C15	1.369221
C8	C11	1.506258
C8	H19	1.091716
C8	H20	1.087786
C9	C12	1.517038
C9	H22	1.090681
C9	H21	1.094840
C10	C15	1.400427
C11	C14	1.385627
C11	C13	1.393307
C12	H24	1.090484
C12	H23	1.090431
C12	H25	1.089447
C13	C16	1.381164
C13	H27	1.083334
C14	H28	1.085061
C15	H29	1.076168
C16	C18	1.387765
C16	H30	1.080744
C17	H32	1.088726
C17	H33	1.091237
C17	H31	1.087965

Solvation input


CPCM Dielectric	-0.04162671Eh
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	-1257.86124040	Eh
Nuclear Repulsion	1448.04485796	Eh
Electronic Energy	-2705.90609836	Eh
One Electron Energy	-4594.90631055	Eh
Two Electron Energy	1889.00021219	Eh
Potential Energy	-2511.73338368	Eh
Kinetic Energy	1253.87214328	Eh
Virial Ratio	2.00318142
Dispersion correction	-0.016114663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.77475	26.10723	-0.66752
y	-6.42721	3.50558	-2.92163
z	6.40556	-4.02713	2.37843
μ [Debye]			9.72497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8612404	Eh
Final Single Point Energy	-1257.87735506
CPCM Dielectric	-0.04162671	Eh
Nuclear Repulsion	1448.04485796	Eh
Dispersion correction	-0.016114663	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License