Imiprothrin_RS_CONF30_gas

Title:	Imiprothrin_RS_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411630
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_RS_CONF30_gas
O	0.929716	1.021579	-0.460528
O	2.373301	2.235691	-1.641712
O	-0.995883	2.332887	1.900673
O	-2.109022	0.196758	-1.968821
N	-1.294813	1.460706	-0.206253
N	-3.157269	0.306422	0.079581
C	3.504093	-0.019016	0.942884
C	2.981591	-1.072864	0.024516
C	3.197111	0.338890	-0.501595
C	4.972485	-0.053471	1.297845
C	2.640955	0.497190	2.068471
C	1.659518	-1.717200	0.232346
C	2.151698	1.292430	-0.928068
C	0.844188	-2.152578	-0.727102
C	-0.437694	-2.856223	-0.401818
C	1.112324	-1.964012	-2.187341
C	-0.096903	1.927288	-0.820901
C	-1.609692	1.666442	1.116861
C	-2.189880	0.587337	-0.834280
C	-2.882245	0.882388	1.366451
C	-4.205256	-0.649912	-0.155695
C	-4.051234	-1.857314	0.652334
C	-3.928550	-2.835475	1.335375
H	3.740250	-1.755934	-0.352677
H	4.077681	0.468092	-1.120739
H	5.341345	0.944438	1.540775
H	5.142212	-0.692002	2.166906
H	5.581396	-0.441786	0.480484
H	1.578164	0.494841	1.845165
H	2.792742	-0.117850	2.957900
H	2.920727	1.519276	2.328891
H	1.371314	-1.885208	1.266186
H	-0.624315	-2.900653	0.670711
H	-1.288479	-2.359561	-0.872921
H	-0.430178	-3.880341	-0.784054
H	0.334655	-1.339609	-2.634308
H	2.076053	-1.500628	-2.389011
H	1.084486	-2.920888	-2.714404
H	0.124502	2.932562	-0.462006
H	-0.238937	1.952399	-1.900865
H	-2.711445	0.123645	2.136545
H	-3.679864	1.545139	1.713715
H	-4.195407	-0.903751	-1.216527
H	-5.178267	-0.195140	0.052468
H	-3.819543	-3.711398	1.928739

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	1.336111
O1	C17	1.415671
O2	C13	1.203386
O3	C18	1.198028
O4	C19	1.202611
N5	C19	1.399406
N5	C17	1.424949
N5	C18	1.375539
N6	C20	1.436457
N6	C19	1.360109
N6	C21	1.438126
C7	C10	1.511079
C7	C11	1.509444
C7	C9	1.519491
C7	C8	1.492315
C8	C12	1.485341
C8	H24	1.088312
C8	C9	1.521937
C9	H25	1.084175
C9	C13	1.477838
C10	H26	1.091281
C10	H28	1.090706
C10	H27	1.091694
C11	H31	1.091215
C11	H29	1.086000
C11	H30	1.091970
C12	H32	1.086330
C12	C14	1.332238
C14	C16	1.496580
C14	C15	1.498048
C15	H34	1.091992
C15	H35	1.093151
C15	H33	1.089550
C16	H36	1.092899
C16	H37	1.088195
C16	H38	1.092786
C17	H40	1.089553
C17	H39	1.090138
C18	C20	1.515397
C20	H42	1.093630
C20	H41	1.094490
C21	H44	1.094029
C21	H43	1.090823
C21	C22	1.460977
C22	C23	1.199331
C23	H45	1.063581

Total SCF energy

	Value	Units
Total Energy	-1071.51336516	Eh
Nuclear Repulsion	2059.60796859	Eh
Electronic Energy	-3131.12133374	Eh
One Electron Energy	-5551.12384213	Eh
Two Electron Energy	2420.00250839	Eh
Potential Energy	-2138.46195103	Eh
Kinetic Energy	1066.94858587	Eh
Virial Ratio	2.00427835
Dispersion correction	-0.026254537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.18288	-14.37740	-1.19451
y	-14.05909	13.02904	-1.03005
z	4.45328	-3.53876	0.91451
μ [Debye]			4.63431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51336516	Eh
Final Single Point Energy	-1071.53961969
Nuclear Repulsion	2059.60796859	Eh
Dispersion correction	-0.026254537	Eh

Report data

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