Imiprothrin_RR_CONF180_gas

Title:	Imiprothrin_RR_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418704
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_CONF180_gas
O	0.344231	1.137124	0.401560
O	-0.767072	0.683530	2.296882
O	3.621527	2.467958	-0.641486
O	1.963581	-1.502504	0.862183
N	2.593383	0.664702	0.356132
N	3.714457	-1.010036	-0.556362
C	-2.386890	-1.091395	0.236771
C	-3.202561	0.064359	0.725139
C	-1.811185	0.313240	0.177375
C	-2.690472	-1.727956	-1.098744
C	-1.862739	-2.082668	1.248495
C	-4.392051	0.576851	0.015671
C	-0.730672	0.717961	1.097492
C	-5.267987	1.466905	0.488025
C	-6.460243	1.878643	-0.323140
C	-5.163928	2.130235	1.827780
C	1.559882	1.318478	1.097394
C	3.489727	1.287991	-0.479668
C	2.676094	-0.730337	0.278872
C	4.280151	0.174884	-1.139266
C	4.002184	-2.339096	-1.026297
C	3.694687	-2.506427	-2.444926
C	3.456636	-2.613421	-3.615595
H	-3.246117	0.132551	1.806750
H	-1.740826	0.738790	-0.817324
H	-2.971702	-1.005180	-1.863965
H	-1.812847	-2.261778	-1.466497
H	-3.504097	-2.449943	-1.006808
H	-0.902839	-2.492960	0.930778
H	-1.725879	-1.647528	2.235395
H	-2.567144	-2.910710	1.346609
H	-4.572364	0.182414	-0.979526
H	-6.500450	1.367624	-1.284375
H	-7.390376	1.663168	0.209296
H	-6.454196	2.954842	-0.513965
H	-6.012964	1.863029	2.462363
H	-4.251543	1.884955	2.366853
H	-5.192644	3.216932	1.716024
H	1.803025	2.379010	1.149461
H	1.501349	0.904669	2.102712
H	4.145539	0.212614	-2.224918
H	5.347192	0.285407	-0.926767
H	3.417023	-3.039030	-0.428262
H	5.055769	-2.577403	-0.853497
H	3.238694	-2.721315	-4.651018

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	1.412403
O1	C13	1.347381
O2	C13	1.200436
O3	C18	1.198281
O4	C19	1.201736
N5	C17	1.430041
N5	C18	1.374949
N5	C19	1.399623
N6	C19	1.361633
N6	C20	1.436601
N6	C21	1.438759
C7	C9	1.519198
C7	C11	1.510279
C7	C8	1.496526
C7	C10	1.510289
C8	C12	1.476780
C8	C9	1.515887
C8	H24	1.084633
C9	H25	1.084191
C9	C13	1.475779
C10	H26	1.089522
C10	H27	1.091070
C10	H28	1.091652
C11	H30	1.087221
C11	H31	1.091543
C11	H29	1.091188
C12	C14	1.335132
C12	H32	1.085592
C14	C16	1.498592
C14	C15	1.499664
C15	H35	1.093003
C15	H34	1.093190
C15	H33	1.089371
C16	H37	1.087754
C16	H38	1.092806
C16	H36	1.093141
C17	H40	1.088728
C17	H39	1.089292
C18	C20	1.516195
C20	H41	1.094616
C20	H42	1.093594
C21	H44	1.093934
C21	C22	1.461185
C21	H43	1.090856
C22	C23	1.199409
C23	H45	1.063598

Total SCF energy

	Value	Units
Total Energy	-1071.51904009	Eh
Nuclear Repulsion	1928.56733537	Eh
Electronic Energy	-3000.08637547	Eh
One Electron Energy	-5289.25168037	Eh
Two Electron Energy	2289.16530490	Eh
Potential Energy	-2138.45351265	Eh
Kinetic Energy	1066.93447255	Eh
Virial Ratio	2.00429695
Dispersion correction	-0.020640567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52638	33.13200	0.60562
y	-2.97223	2.27343	-0.69880
z	-1.12336	0.03992	-1.08344
μ [Debye]			3.62057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51904009	Eh
Final Single Point Energy	-1071.53968066
Nuclear Repulsion	1928.56733537	Eh
Dispersion correction	-0.020640567	Eh

Report data

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