Nitenpyram_CONF75_octanol

Title:	Nitenpyram_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352642
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_octanol
Cl	4.793741	-0.005924	-0.181062
O	-2.296314	3.417225	-1.281795
O	-1.818452	3.001163	0.766057
N	-1.786823	-1.042091	-0.267779
N	-1.311649	0.458007	1.437225
N	2.347992	-0.296637	-1.020379
N	-2.018922	2.611391	-0.394324
C	-0.789116	-2.027490	0.144846
C	-2.618102	-1.362199	-1.430340
C	-1.683330	0.241576	0.176010
C	0.626705	-1.518512	0.107998
C	-4.090529	-1.065792	-1.216662
C	1.528720	-1.838099	1.115354
C	1.100401	-0.744219	-0.944090
C	-1.929425	1.286753	-0.727045
C	2.833839	-1.384956	1.045533
C	-1.507199	-0.432894	2.557370
C	3.172924	-0.612617	-0.052532
H	-0.874767	-2.866943	-0.545009
H	-1.001740	-2.443980	1.131091
H	-2.249554	-0.875641	-2.338464
H	-2.506225	-2.430407	-1.603885
H	-4.472058	-1.602919	-0.347515
H	-4.293242	-0.004344	-1.078148
H	-4.656028	-1.395787	-2.088820
H	-1.178561	1.435656	1.658208
H	1.214138	-2.438782	1.960554
H	0.450363	-0.467059	-1.767166
H	-2.075103	1.087676	-1.773928
H	3.552888	-1.617309	1.818038
H	-0.623500	-1.032147	2.782540
H	-2.354642	-1.097273	2.395782
H	-1.721319	0.175148	3.433609

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	1.735409
O2	N7	1.230414
O3	N7	1.240401
N4	C9	1.464596
N4	C10	1.362153
N4	C8	1.461742
N5	C17	1.444531
N5	H26	1.011110
N5	C10	1.332536
N6	C14	1.327642
N6	C18	1.310376
N7	C15	1.368714
C8	C11	1.504980
C8	H19	1.089916
C8	H20	1.091491
C9	C12	1.517088
C9	H22	1.087981
C9	H21	1.094192
C10	C15	1.403020
C11	C13	1.389436
C11	C14	1.389535
C12	H24	1.089473
C12	H23	1.090636
C12	H25	1.090571
C13	H27	1.083580
C13	C16	1.383311
C14	H28	1.084814
C15	H29	1.075555
C16	H30	1.080640
C16	C18	1.384642
C17	H31	1.091206
C17	H32	1.088885
C17	H33	1.087822

Solvation input


CPCM Dielectric	-0.04639829Eh
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	-1257.85824563	Eh
Nuclear Repulsion	1474.41512700	Eh
Electronic Energy	-2732.27337263	Eh
One Electron Energy	-4648.14589560	Eh
Two Electron Energy	1915.87252296	Eh
Potential Energy	-2511.73001811	Eh
Kinetic Energy	1253.87177248	Eh
Virial Ratio	2.00317933
Dispersion correction	-0.016681070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.98796	27.14934	-0.83862
y	-14.37681	8.94651	-5.43031
z	3.88754	-2.08374	1.80380
μ [Debye]			14.69968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85824563	Eh
Final Single Point Energy	-1257.8749267
CPCM Dielectric	-0.04639829	Eh
Nuclear Repulsion	1474.415127	Eh
Dispersion correction	-0.016681070	Eh

Report data

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