Imiprothrin_RR_CONF42_gas

Title:	Imiprothrin_RR_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411849
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_CONF42_gas
O	0.156123	1.077270	1.471338
O	-0.383000	-0.862858	0.491805
O	1.987943	2.253591	-0.692341
O	2.641635	-1.916787	1.034900
N	2.163034	0.283972	0.483173
N	2.949065	-1.067047	-1.083359
C	-2.409721	1.286500	-0.790640
C	-3.095630	0.160582	-0.086145
C	-1.991272	0.904672	0.619458
C	-3.114308	2.614738	-0.922434
C	-1.496593	0.977007	-1.952321
C	-4.502274	0.262830	0.381412
C	-0.688583	0.245422	0.842611
C	-4.987985	-0.305202	1.485890
C	-6.434164	-0.179289	1.857789
C	-4.153850	-1.115262	2.430090
C	1.485560	0.650800	1.690120
C	2.286571	1.094091	-0.617135
C	2.587958	-1.031107	0.227763
C	2.860279	0.218971	-1.713946
C	3.606601	-2.197726	-1.679720
C	5.018359	-1.942667	-1.958896
C	6.169746	-1.711847	-2.203638
H	-2.798534	-0.828067	-0.428333
H	-2.277716	1.614431	1.387770
H	-3.742261	2.631821	-1.815734
H	-3.750973	2.834863	-0.065617
H	-2.388120	3.423798	-1.013073
H	-1.045384	-0.011368	-1.878900
H	-2.060149	1.008795	-2.886514
H	-0.694638	1.714965	-2.023448
H	-5.186897	0.815311	-0.255945
H	-6.991889	0.421209	1.140212
H	-6.910718	-1.160944	1.916509
H	-6.547756	0.280320	2.842747
H	-4.176396	-0.684989	3.434679
H	-4.553241	-2.128550	2.520698
H	-3.114256	-1.197270	2.120535
H	1.974251	1.505552	2.152262
H	1.531482	-0.207453	2.361849
H	2.193773	0.220216	-2.581417
H	3.836112	0.597673	-2.034558
H	3.096497	-2.475927	-2.606574
H	3.504987	-3.042483	-0.997215
H	7.194618	-1.520144	-2.413091

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	1.413204
O1	C13	1.341938
O2	C13	1.201969
O3	C18	1.199698
O4	C19	1.199492
N5	C17	1.431871
N5	C18	1.371945
N5	C19	1.405428
N6	C20	1.435049
N6	C19	1.360416
N6	C21	1.437510
C7	C9	1.519628
C7	C10	1.509314
C7	C11	1.509666
C7	C8	1.494816
C8	C12	1.485837
C8	H24	1.087559
C8	C9	1.507034
C9	H25	1.084487
C9	C13	1.476959
C10	H28	1.090937
C10	H26	1.092063
C10	H27	1.089923
C11	H29	1.088974
C11	H30	1.091477
C11	H31	1.092141
C12	C14	1.333584
C12	H32	1.086355
C14	C15	1.498531
C14	C16	1.497829
C15	H33	1.089299
C15	H34	1.092794
C15	H35	1.092834
C16	H36	1.093088
C16	H38	1.087798
C16	H37	1.092921
C17	H39	1.087656
C17	H40	1.090838
C18	C20	1.515906
C20	H41	1.093955
C20	H42	1.094741
C21	C22	1.461525
C21	H43	1.093920
C21	H44	1.090758
C22	C23	1.199528
C23	H45	1.063477

Total SCF energy

	Value	Units
Total Energy	-1071.51548423	Eh
Nuclear Repulsion	1978.30652961	Eh
Electronic Energy	-3049.82201383	Eh
One Electron Energy	-5388.78682770	Eh
Two Electron Energy	2338.96481387	Eh
Potential Energy	-2138.45845114	Eh
Kinetic Energy	1066.94296692	Eh
Virial Ratio	2.00428562
Dispersion correction	-0.022986311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.93981	30.86847	-0.07134
y	3.52257	-3.33305	0.18951
z	-0.93490	0.30300	-0.63190
μ [Debye]			1.68663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51548423	Eh
Final Single Point Energy	-1071.53847054
Nuclear Repulsion	1978.30652961	Eh
Dispersion correction	-0.022986311	Eh

Report data

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