Imiprothrin_RR_CONF318_water

Title:	Imiprothrin_RR_CONF318_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418498
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF318_water
O	0.251132	1.349732	0.519927
O	-0.484481	3.418028	0.898348
O	2.893108	0.084133	2.396597
O	2.195843	0.670518	-2.062172
N	2.438711	0.727596	0.237451
N	3.546803	-0.802067	-0.910293
C	-2.659961	1.111718	-0.657917
C	-2.424451	0.233985	0.536003
C	-2.082220	1.698462	0.622821
C	-4.068801	1.537855	-0.986537
C	-1.797437	0.915166	-1.879539
C	-3.549925	-0.290478	1.350235
C	-0.716843	2.246171	0.694783
C	-4.086126	-1.506163	1.213508
C	-5.225103	-1.955142	2.076805
C	-3.621205	-2.507201	0.201440
C	1.588395	1.840866	0.486751
C	2.993445	-0.071449	1.204619
C	2.680093	0.223896	-1.045336
C	3.734859	-1.157076	0.476634
C	3.810548	-1.736894	-1.978890
C	2.859997	-2.845093	-2.001329
C	2.088038	-3.764977	-2.007412
H	-1.577389	-0.436605	0.428414
H	-2.782468	2.318299	1.173534
H	-4.062743	2.450361	-1.585697
H	-4.577802	0.764794	-1.566371
H	-4.665915	1.731180	-0.095726
H	-1.664322	1.852243	-2.423986
H	-0.811452	0.512826	-1.654619
H	-2.284820	0.210741	-2.556531
H	-3.967135	0.376669	2.099228
H	-6.097259	-2.211121	1.469825
H	-4.963681	-2.857438	2.635552
H	-5.525099	-1.190117	2.792447
H	-2.799382	-2.149237	-0.416547
H	-3.299897	-3.431454	0.687991
H	-4.441892	-2.782367	-0.465853
H	1.711901	2.577512	-0.305584
H	1.862728	2.290912	1.439704
H	4.787814	-1.171447	0.762714
H	3.298002	-2.130401	0.718371
H	4.823286	-2.123249	-1.862822
H	3.791385	-1.204648	-2.929027
H	1.404855	-4.583623	-2.001411

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.424986
O1	C13	1.330847
O2	C13	1.211891
O3	C18	1.206269
O4	C19	1.211579
N5	C17	1.422870
N5	C19	1.399115
N5	C18	1.371720
N6	C20	1.443940
N6	C21	1.444078
N6	C19	1.349823
C7	C8	1.500442
C7	C9	1.522611
C7	C11	1.508291
C7	C10	1.508116
C8	H24	1.085717
C8	C9	1.506437
C8	C12	1.484832
C9	H25	1.085279
C9	C13	1.472894
C10	H26	1.091649
C10	H27	1.092205
C10	H28	1.089708
C11	H29	1.091905
C11	H31	1.091822
C11	H30	1.088408
C12	C14	1.335700
C12	H32	1.086342
C14	C15	1.498043
C14	C16	1.497501
C15	H34	1.093013
C15	H35	1.089681
C15	H33	1.092980
C16	H37	1.092801
C16	H38	1.092943
C16	H36	1.088779
C17	H40	1.088999
C17	H39	1.088897
C18	C20	1.502745
C20	H41	1.091221
C20	H42	1.093912
C21	H43	1.090129
C21	C22	1.460190
C21	H44	1.089226
C22	C23	1.200893
C23	H45	1.066282

Solvation input


CPCM Dielectric	-0.05063315Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53911994	Eh
Nuclear Repulsion	1955.14813258	Eh
Electronic Energy	-3026.68725252	Eh
One Electron Energy	-5342.37107396	Eh
Two Electron Energy	2315.68382144	Eh
Potential Energy	-2138.41316163	Eh
Kinetic Energy	1066.87404168	Eh
Virial Ratio	2.00437266
Dispersion correction	-0.021644933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.00165	30.76520	0.76356
y	-10.65088	8.01186	-2.63902
z	-3.05636	2.27584	-0.78052
μ [Debye]			7.25935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53911994	Eh
Final Single Point Energy	-1071.56076488
CPCM Dielectric	-0.05063315	Eh
Nuclear Repulsion	1955.14813258	Eh
Dispersion correction	-0.021644933	Eh

Report data

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