Imiprothrin_RR_CONF249_gas

Title:	Imiprothrin_RR_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411869
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_CONF249_gas
O	0.373551	0.894778	-0.206256
O	-1.046301	1.942119	-1.572941
O	3.442395	1.940502	0.909754
O	2.213316	-1.417858	-1.917825
N	2.579911	0.483904	-0.648929
N	3.964680	-1.227702	-0.431854
C	-3.013547	1.733988	0.853056
C	-3.278870	0.591548	-0.079194
C	-1.863317	0.854354	0.400547
C	-3.405646	1.609244	2.306541
C	-3.168555	3.139825	0.325469
C	-3.957909	-0.650739	0.337572
C	-0.848586	1.304210	-0.572504
C	-4.978041	-1.252606	-0.278158
C	-5.546922	-2.532846	0.257391
C	-5.649037	-0.744550	-1.517891
C	1.442373	1.223990	-1.079454
C	3.445308	0.885754	0.342323
C	2.847355	-0.818028	-1.093935
C	4.397341	-0.275789	0.553398
C	4.445660	-2.582131	-0.489396
C	4.134180	-3.341219	0.719921
C	3.881941	-3.949080	1.722553
H	-3.444329	0.898224	-1.106331
H	-1.482528	0.174815	1.154875
H	-3.231470	0.613422	2.711363
H	-2.838606	2.314774	2.915781
H	-4.465749	1.834394	2.434389
H	-2.515619	3.831184	0.861381
H	-2.946459	3.225191	-0.734699
H	-4.196470	3.472379	0.480578
H	-3.570288	-1.125491	1.234364
H	-6.607006	-2.423074	0.499527
H	-5.478533	-3.332689	-0.484238
H	-5.030783	-2.867228	1.156409
H	-6.710750	-0.566076	-1.330265
H	-5.225260	0.182132	-1.897475
H	-5.596587	-1.486689	-2.318163
H	1.207519	0.953392	-2.108075
H	1.668259	2.289055	-1.026486
H	5.432318	0.044622	0.407313
H	4.301174	-0.657342	1.575274
H	5.526856	-2.583325	-0.653136
H	3.993224	-3.061969	-1.358174
H	3.650353	-4.499050	2.602731

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	1.339922
O1	C17	1.418885
O2	C13	1.202869
O3	C18	1.197698
O4	C19	1.200248
N5	C17	1.423753
N5	C18	1.375855
N5	C19	1.401636
N6	C20	1.436682
N6	C19	1.361837
N6	C21	1.438447
C7	C9	1.517086
C7	C8	1.498217
C7	C11	1.509554
C7	C10	1.510603
C8	C9	1.517567
C8	H24	1.084637
C8	C12	1.475827
C9	C13	1.476102
C9	H25	1.084336
C10	H26	1.088981
C10	H28	1.091263
C10	H27	1.091091
C11	H29	1.091561
C11	H30	1.086540
C11	H31	1.091449
C12	C14	1.334929
C12	H32	1.086221
C14	C15	1.499818
C14	C16	1.498431
C15	H35	1.089240
C15	H33	1.092913
C15	H34	1.092904
C16	H38	1.092683
C16	H36	1.092836
C16	H37	1.087387
C17	H40	1.090043
C17	H39	1.089239
C18	C20	1.516609
C20	H41	1.093244
C20	H42	1.095017
C21	H44	1.090742
C21	H43	1.093525
C21	C22	1.461397
C22	C23	1.199329
C23	H45	1.063397

Total SCF energy

	Value	Units
Total Energy	-1071.52072273	Eh
Nuclear Repulsion	1889.77250301	Eh
Electronic Energy	-2961.29322575	Eh
One Electron Energy	-5211.49653800	Eh
Two Electron Energy	2250.20331226	Eh
Potential Energy	-2138.45945159	Eh
Kinetic Energy	1066.93872886	Eh
Virial Ratio	2.00429452
Dispersion correction	-0.019408495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.12975	35.66923	0.53947
y	-1.43614	0.48996	-0.94618
z	6.10021	-5.31006	0.79015
μ [Debye]			3.42023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52072273	Eh
Final Single Point Energy	-1071.54013123
Nuclear Repulsion	1889.77250301	Eh
Dispersion correction	-0.019408495	Eh

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