Imiprothrin_RR_CONF321_gas

Title:	Imiprothrin_RR_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411857
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_CONF321_gas
O	0.166378	1.216939	0.777490
O	-0.489152	2.828816	2.170397
O	2.358805	1.746093	-1.639218
O	2.571506	-1.075443	1.935937
N	2.325805	0.601451	0.355996
N	3.441188	-1.227448	-0.193254
C	-2.586935	1.857122	-0.554588
C	-2.526402	0.495586	0.077771
C	-2.139273	1.711537	0.887983
C	-3.931098	2.511753	-0.768323
C	-1.596712	2.196452	-1.642536
C	-3.739543	-0.261398	0.448133
C	-0.763001	1.992138	1.352468
C	-4.052978	-1.501131	0.066423
C	-5.317174	-2.155317	0.537791
C	-3.213040	-2.350769	-0.838092
C	1.515288	1.489745	1.119386
C	2.634674	0.790361	-0.970464
C	2.759011	-0.645201	0.831044
C	3.389219	-0.451307	-1.400742
C	3.913342	-2.585071	-0.146242
C	3.128502	-3.477960	-0.996072
C	2.489612	-4.195923	-1.713568
H	-1.688819	-0.107095	-0.253313
H	-2.866625	2.055177	1.615675
H	-4.387811	2.148992	-1.690873
H	-4.633208	2.317111	0.040953
H	-3.819525	3.593863	-0.853446
H	-2.013408	1.922937	-2.613732
H	-1.394609	3.269055	-1.664417
H	-0.643534	1.684033	-1.540690
H	-4.438007	0.249187	1.104895
H	-5.102356	-3.077667	1.083575
H	-5.895294	-1.506968	1.195049
H	-5.954941	-2.433901	-0.304987
H	-2.909260	-3.270480	-0.331920
H	-3.786410	-2.655150	-1.717287
H	-2.312826	-1.853404	-1.191966
H	1.775471	2.519621	0.874357
H	1.695370	1.312289	2.178964
H	2.847266	-0.961132	-2.203819
H	4.381092	-0.186010	-1.777481
H	3.870548	-2.919839	0.891000
H	4.963506	-2.623504	-0.449889
H	1.916377	-4.839700	-2.336736

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	1.418053
O1	C13	1.339880
O2	C13	1.201678
O3	C18	1.198649
O4	C19	1.200439
N5	C18	1.374985
N5	C17	1.424348
N5	C19	1.402669
N6	C21	1.438152
N6	C19	1.361456
N6	C20	1.436358
C7	C8	1.502439
C7	C9	1.517434
C7	C11	1.509741
C7	C10	1.510298
C8	C9	1.511572
C8	H24	1.083691
C8	C12	1.477127
C9	H25	1.084742
C9	C13	1.479394
C10	H28	1.091172
C10	H26	1.091458
C10	H27	1.088931
C11	H30	1.091697
C11	H29	1.091635
C11	H31	1.086966
C12	H32	1.086225
C12	C14	1.334497
C14	C15	1.499446
C14	C16	1.498509
C15	H33	1.093049
C15	H34	1.089297
C15	H35	1.092992
C16	H38	1.087651
C16	H36	1.092868
C16	H37	1.092879
C17	H39	1.090128
C17	H40	1.089324
C18	C20	1.515327
C20	H42	1.093676
C20	H41	1.094791
C21	H44	1.093857
C21	H43	1.090767
C21	C22	1.461313
C22	C23	1.199355
C23	H45	1.063666

Total SCF energy

	Value	Units
Total Energy	-1071.51797441	Eh
Nuclear Repulsion	1949.17225826	Eh
Electronic Energy	-3020.69023267	Eh
One Electron Energy	-5329.99904478	Eh
Two Electron Energy	2309.30881211	Eh
Potential Energy	-2138.45489278	Eh
Kinetic Energy	1066.93691837	Eh
Virial Ratio	2.00429365
Dispersion correction	-0.020975439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63288	29.01212	0.37924
y	-5.37332	4.02640	-1.34692
z	-9.25680	7.93324	-1.32356
μ [Debye]			4.89574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51797441	Eh
Final Single Point Energy	-1071.53894985
Nuclear Repulsion	1949.17225826	Eh
Dispersion correction	-0.020975439	Eh

Report data

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