Nitenpyram_CONF1_octanol

Title:	Nitenpyram_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352678
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_CONF1_octanol
Cl	4.713991	-0.061119	0.501335
O	-0.842012	3.138536	-1.484145
O	-1.518291	3.011631	0.546627
N	-1.798543	-1.112985	0.002132
N	-2.315609	0.611102	1.456895
N	2.340021	-1.024788	0.955419
N	-1.268032	2.474573	-0.540896
C	-0.835771	-1.597466	-0.974467
C	-3.012846	-1.924191	0.118652
C	-1.870626	0.232132	0.262941
C	0.571490	-1.178113	-0.651216
C	-3.855796	-1.918415	-1.146165
C	1.405252	-0.614421	-1.608983
C	1.100959	-1.363212	0.619181
C	-1.459032	1.130363	-0.726520
C	2.701696	-0.264167	-1.276530
C	-2.412748	-0.209611	2.640219
C	3.101026	-0.494914	0.029200
H	-1.081126	-1.317391	-2.004601
H	-0.894705	-2.688063	-0.941879
H	-2.710379	-2.942259	0.371047
H	-3.615041	-1.567031	0.950804
H	-3.331748	-2.357843	-1.995600
H	-4.762429	-2.503206	-0.984981
H	-4.157551	-0.905906	-1.418494
H	-2.392562	1.611566	1.580159
H	1.043368	-0.440038	-2.615060
H	0.498867	-1.800890	1.408049
H	-1.257310	0.789887	-1.727136
H	3.367857	0.180190	-2.002129
H	-3.440945	-0.505067	2.855078
H	-2.044168	0.362954	3.489596
H	-1.805479	-1.106926	2.543221

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	1.735726
O2	N7	1.229658
O3	N7	1.238454
N4	C9	1.464979
N4	C10	1.372063
N4	C8	1.454441
N5	H26	1.010962
N5	C10	1.329344
N5	C17	1.443351
N6	C18	1.310640
N6	C14	1.327728
N7	C15	1.370342
C8	C11	1.503573
C8	H19	1.095362
C8	H20	1.092674
C9	H21	1.091628
C9	H22	1.087510
C9	C12	1.519987
C10	C15	1.398307
C11	C14	1.388707
C11	C13	1.389326
C12	H25	1.091052
C12	H23	1.090533
C12	H24	1.090846
C13	H27	1.083310
C13	C16	1.383463
C14	H28	1.084615
C15	H29	1.076033
C16	C18	1.384789
C16	H30	1.080610
C17	H32	1.088634
C17	H31	1.091168
C17	H33	1.087823

Solvation input


CPCM Dielectric	-0.04297737Eh
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	-1257.86064196	Eh
Nuclear Repulsion	1476.28163293	Eh
Electronic Energy	-2734.14227490	Eh
One Electron Energy	-4652.26112941	Eh
Two Electron Energy	1918.11885452	Eh
Potential Energy	-2511.73862926	Eh
Kinetic Energy	1253.87798729	Eh
Virial Ratio	2.00317627
Dispersion correction	-0.016458153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.55986	29.01649	-2.54338
y	-13.86879	9.76198	-4.10681
z	-0.94567	0.89688	-0.04879
μ [Debye]			12.27902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86064196	Eh
Final Single Point Energy	-1257.87710012
CPCM Dielectric	-0.04297737	Eh
Nuclear Repulsion	1476.28163293	Eh
Dispersion correction	-0.016458153	Eh

Report data

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