Nitenpyram_CONF35_octanol

Title:	Nitenpyram_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352657
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_CONF35_octanol
Cl	4.972510	-1.109772	-0.885429
O	-2.310357	4.018115	-0.897601
O	-3.091534	3.330772	0.976824
N	-1.556649	-0.425833	0.015791
N	-2.525948	0.804553	1.722764
N	2.692313	-0.063642	-0.196070
N	-2.456974	3.122382	-0.067291
C	-0.717464	-1.277266	0.850616
C	-1.504866	-0.664929	-1.423786
C	-2.007861	0.768550	0.495810
C	0.723690	-1.285849	0.405796
C	-1.740421	-2.121932	-1.777373
C	1.414511	-2.474912	0.205972
C	1.422879	-0.105077	0.189655
C	-1.896333	1.900163	-0.324584
C	2.740649	-2.448050	-0.188643
C	-3.106110	-0.308654	2.441201
C	3.315703	-1.202292	-0.374985
H	-1.100301	-2.299420	0.861728
H	-0.756501	-0.923548	1.879213
H	-2.289561	-0.068440	-1.885863
H	-0.554556	-0.329901	-1.853313
H	-0.935902	-2.778839	-1.447182
H	-2.679092	-2.487717	-1.360183
H	-1.800145	-2.211909	-2.862095
H	-2.779571	1.729513	2.041542
H	0.919434	-3.426686	0.357236
H	0.943179	0.857782	0.331227
H	-1.317446	1.859415	-1.230980
H	3.299130	-3.358854	-0.350380
H	-2.477834	-0.642287	3.268840
H	-3.286470	-1.152401	1.778213
H	-4.063671	0.007161	2.853594

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	1.736123
O2	N7	1.230142
O3	N7	1.239463
N4	C9	1.460216
N4	C10	1.364024
N4	C8	1.458116
N5	C10	1.332339
N5	H26	1.010690
N5	C17	1.446364
N6	C18	1.310401
N6	C14	1.327390
N7	C15	1.369064
C8	C11	1.508265
C8	H19	1.091552
C8	H20	1.088417
C9	H22	1.095366
C9	C12	1.517685
C9	H21	1.088605
C10	C15	1.402153
C11	C13	1.389617
C11	C14	1.389174
C12	H25	1.090085
C12	H24	1.090390
C12	H23	1.089864
C13	H27	1.083446
C13	C16	1.383866
C14	H28	1.085013
C15	H29	1.076255
C16	C18	1.384674
C16	H30	1.080566
C17	H33	1.089371
C17	H31	1.091342
C17	H32	1.088114

Solvation input


CPCM Dielectric	-0.04378216Eh
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	-1257.86121953	Eh
Nuclear Repulsion	1443.68789908	Eh
Electronic Energy	-2701.54911862	Eh
One Electron Energy	-4586.23796105	Eh
Two Electron Energy	1884.68884244	Eh
Potential Energy	-2511.72539357	Eh
Kinetic Energy	1253.86417403	Eh
Virial Ratio	2.00318778
Dispersion correction	-0.016030905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.51870	23.86181	-0.65689
y	-12.68116	7.28461	-5.39654
z	3.48205	-2.21634	1.26571
μ [Debye]			14.18774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86121953	Eh
Final Single Point Energy	-1257.87725044
CPCM Dielectric	-0.04378216	Eh
Nuclear Repulsion	1443.68789908	Eh
Dispersion correction	-0.016030905	Eh

Report data

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