Imiprothrin_RR_CONF260_gas

Title:	Imiprothrin_RR_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418685
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_CONF260_gas
O	0.024793	0.113199	-0.276807
O	-1.212722	1.571998	-1.424496
O	1.854149	-2.398271	-1.683042
O	3.136964	1.301518	0.651063
N	2.229005	-0.362562	-0.677692
N	3.976968	-0.843402	0.591744
C	-2.938946	1.499416	1.214960
C	-3.599745	0.716481	0.121831
C	-2.149633	0.439148	0.467700
C	-3.259536	1.189143	2.657904
C	-2.666515	2.965556	0.981379
C	-4.624210	-0.314378	0.367997
C	-1.105514	0.790385	-0.515961
C	-5.712976	-0.550371	-0.368445
C	-6.669519	-1.644099	0.004611
C	-6.095343	0.209892	-1.602064
C	1.104864	0.362813	-1.163331
C	2.483610	-1.686214	-0.954411
C	3.132661	0.169493	0.251395
C	3.725717	-2.040995	-0.161179
C	5.181973	-0.624443	1.346119
C	6.378262	-0.658595	0.506968
C	7.346884	-0.712315	-0.198475
H	-3.709571	1.274456	-0.800997
H	-1.945133	-0.463899	1.032060
H	-2.466348	1.557342	3.310508
H	-4.189301	1.677571	2.954746
H	-3.371507	0.123454	2.852376
H	-3.525204	3.552786	1.311990
H	-1.800013	3.296972	1.557012
H	-2.484726	3.203615	-0.063616
H	-4.465303	-0.948172	1.235211
H	-7.671433	-1.246176	0.184632
H	-6.765461	-2.373433	-0.803738
H	-6.356323	-2.178084	0.900853
H	-5.408097	1.012910	-1.855200
H	-6.149828	-0.459888	-2.463632
H	-7.088889	0.650292	-1.488642
H	0.864730	0.019338	-2.169647
H	1.351766	1.423534	-1.191628
H	3.535529	-2.908864	0.475812
H	4.548294	-2.290872	-0.839439
H	5.266464	-1.377666	2.134398
H	5.097342	0.343912	1.840819
H	8.208474	-0.741733	-0.821269

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	C13	1.339167
O1	C17	1.419431
O2	C13	1.203266
O3	C18	1.197560
O4	C19	1.200514
N5	C17	1.423273
N5	C19	1.401028
N5	C18	1.376028
N6	C20	1.436749
N6	C21	1.438423
N6	C19	1.361855
C7	C10	1.510343
C7	C8	1.498190
C7	C11	1.509419
C7	C9	1.518414
C8	H24	1.083978
C8	C9	1.516365
C8	C12	1.474041
C9	H25	1.084351
C9	C13	1.476869
C10	H26	1.091151
C10	H27	1.091394
C10	H28	1.089059
C11	H31	1.087076
C11	H29	1.091554
C11	H30	1.091795
C12	H32	1.085821
C12	C14	1.335459
C14	C16	1.498673
C14	C15	1.500129
C15	H33	1.092969
C15	H34	1.092960
C15	H35	1.089257
C16	H38	1.092680
C16	H37	1.092645
C16	H36	1.086841
C17	H39	1.090097
C17	H40	1.089445
C18	C20	1.515888
C20	H41	1.093218
C20	H42	1.095038
C21	C22	1.461659
C21	H43	1.093557
C21	H44	1.090689
C22	C23	1.199485
C23	H45	1.063520

Total SCF energy

	Value	Units
Total Energy	-1071.52128701	Eh
Nuclear Repulsion	1876.03256590	Eh
Electronic Energy	-2947.55385291	Eh
One Electron Energy	-5183.95809551	Eh
Two Electron Energy	2236.40424259	Eh
Potential Energy	-2138.46191290	Eh
Kinetic Energy	1066.94062588	Eh
Virial Ratio	2.00429327
Dispersion correction	-0.019347331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.74157	36.33030	0.58873
y	3.14824	-3.94145	-0.79321
z	6.93526	-6.07305	0.86221
μ [Debye]			3.33275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52128701	Eh
Final Single Point Energy	-1071.54063435
Nuclear Repulsion	1876.0325659	Eh
Dispersion correction	-0.019347331	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License