Imiprothrin_RR_CONF18_gas

Title:	Imiprothrin_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460475
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF18_gas
O	0.338352	1.983378	0.937730
O	0.343179	-0.148265	1.620335
O	3.505251	-0.007857	2.132812
O	1.928108	1.974228	-1.660458
N	2.525380	1.220704	0.444590
N	3.316930	0.163458	-1.332237
C	-2.089879	-0.117560	-0.429079
C	-2.532874	-0.369432	0.981376
C	-1.645344	0.807932	0.694264
C	-3.073536	0.472800	-1.408644
C	-1.099355	-1.058071	-1.071013
C	-3.929763	-0.144726	1.435481
C	-0.241041	0.790723	1.150619
C	-4.944653	-0.980447	1.213769
C	-6.319490	-0.700239	1.739666
C	-4.798682	-2.258348	0.445459
C	1.715893	2.114221	1.217247
C	3.267171	0.185172	0.976854
C	2.517861	1.203191	-0.952471
C	3.744467	-0.626460	-0.209807
C	3.340425	-0.325141	-2.684945
C	2.503899	-1.510638	-2.866146
C	1.823242	-2.491950	-2.978870
H	-2.016249	-1.190186	1.473165
H	-2.104305	1.791000	0.678300
H	-3.664211	-0.315768	-1.879554
H	-3.771585	1.160338	-0.933254
H	-2.548789	1.013868	-2.197646
H	-1.634441	-1.847562	-1.603691
H	-0.479800	-0.535264	-1.802443
H	-0.438452	-1.537785	-0.352042
H	-4.118524	0.756380	2.012060
H	-7.049167	-0.651742	0.927602
H	-6.652596	-1.496598	2.409903
H	-6.364509	0.239348	2.288771
H	-3.794256	-2.402576	0.052188
H	-5.037109	-3.118334	1.076524
H	-5.496757	-2.288838	-0.394858
H	1.950583	3.147146	0.971250
H	1.938706	1.924634	2.268190
H	4.827582	-0.764584	-0.176376
H	3.270766	-1.614240	-0.189997
H	4.369068	-0.556482	-2.973933
H	3.000395	0.477914	-3.340030
H	1.211243	-3.355035	-3.086651

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	1.411690
O1	C13	1.342924
O2	C13	1.201518
O3	C18	1.195902
O4	C19	1.201479
N5	C19	1.397191
N5	C18	1.380538
N5	C17	1.432006
N6	C19	1.365203
N6	C21	1.438437
N6	C20	1.437570
C7	C8	1.499689
C7	C10	1.508527
C7	C9	1.521856
C7	C11	1.509231
C8	C12	1.485935
C8	C9	1.502108
C8	H24	1.087380
C9	H25	1.085045
C9	C13	1.476693
C10	H28	1.091164
C10	H27	1.089026
C10	H26	1.092013
C11	H30	1.091863
C11	H29	1.092410
C11	H31	1.088043
C12	H32	1.086308
C12	C14	1.333262
C14	C15	1.498419
C14	C16	1.498212
C15	H33	1.092808
C15	H34	1.092870
C15	H35	1.089205
C16	H36	1.088272
C16	H38	1.092873
C16	H37	1.093008
C17	H39	1.087441
C17	H40	1.090903
C18	C20	1.514834
C20	H41	1.092398
C20	H42	1.095671
C21	C22	1.462194
C21	H43	1.093224
C21	H44	1.090713
C22	C23	1.199572
C23	H45	1.063520

Total SCF energy

	Value	Units
Total Energy	-1071.51559262	Eh
Nuclear Repulsion	2001.18641177	Eh
Electronic Energy	-3072.70200440	Eh
One Electron Energy	-5434.61373749	Eh
Two Electron Energy	2361.91173310	Eh
Potential Energy	-2138.46257041	Eh
Kinetic Energy	1066.94697778	Eh
Virial Ratio	2.00428195
Dispersion correction	-0.024148300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.56933	32.37078	-0.19855
y	-10.98218	10.53970	-0.44248
z	-4.32400	3.40754	-0.91646
μ [Debye]			2.63554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51559262	Eh
Final Single Point Energy	-1071.53974092
Nuclear Repulsion	2001.18641177	Eh
Dispersion correction	-0.024148300	Eh

Report data

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