Imiprothrin_RS_CONF110_gas

Title:	Imiprothrin_RS_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460716
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_RS_CONF110_gas
O	0.210886	0.533401	-0.076499
O	1.696845	0.896587	1.546040
O	-2.314771	-1.391085	1.233060
O	-2.407222	2.474276	-1.181945
N	-2.060506	0.646908	0.196454
N	-3.786748	0.626975	-1.187174
C	3.869476	0.255257	-0.577256
C	3.438005	-1.109973	-0.139352
C	2.391552	-0.068345	-0.547562
C	4.466963	0.362477	-1.961969
C	4.493057	1.224115	0.397797
C	3.565899	-1.598596	1.244289
C	1.450164	0.501793	0.436546
C	3.876168	-2.844790	1.613274
C	3.975809	-3.202693	3.066817
C	4.145811	-3.989445	0.682768
C	-0.814580	1.040350	0.762135
C	-2.678742	-0.554655	0.457091
C	-2.728176	1.386327	-0.788148
C	-3.911540	-0.583620	-0.423216
C	-4.835434	1.135661	-2.030977
C	-6.073124	1.378781	-1.293292
C	-7.085443	1.549073	-0.672960
H	3.552687	-1.875408	-0.898423
H	1.935428	-0.247230	-1.514221
H	5.537619	0.151848	-1.933959
H	4.011006	-0.338952	-2.662295
H	4.335386	1.367665	-2.366881
H	4.347378	2.250409	0.056389
H	4.096487	1.157648	1.405048
H	5.568028	1.042060	0.446845
H	3.389414	-0.877981	2.033211
H	3.270594	-3.997205	3.323889
H	4.972175	-3.578914	3.313232
H	3.768956	-2.351477	3.713942
H	4.072725	-3.732389	-0.371438
H	5.147145	-4.393407	0.851924
H	3.446362	-4.807822	0.870516
H	-0.737397	0.632495	1.769267
H	-0.768950	2.128529	0.805266
H	-3.913010	-1.480610	-1.048360
H	-4.815800	-0.598623	0.193997
H	-5.029699	0.432258	-2.845722
H	-4.480412	2.060474	-2.487454
H	-7.982868	1.716320	-0.127113

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	1.341650
O1	C17	1.418409
O2	C13	1.203200
O3	C18	1.197588
O4	C19	1.200717
N5	C17	1.423771
N5	C19	1.400702
N5	C18	1.376191
N6	C20	1.436922
N6	C19	1.362502
N6	C21	1.438926
C7	C9	1.513228
C7	C8	1.497258
C7	C10	1.511925
C7	C11	1.509393
C8	C9	1.531890
C8	C12	1.472947
C8	H24	1.084081
C9	H25	1.083734
C9	C13	1.476393
C10	H28	1.091636
C10	H26	1.091537
C10	H27	1.091034
C11	H29	1.091357
C11	H31	1.091381
C11	H30	1.084546
C12	C14	1.336195
C12	H32	1.082973
C14	C15	1.500270
C14	C16	1.499595
C15	H34	1.093164
C15	H35	1.089095
C15	H33	1.093007
C16	H36	1.087552
C16	H37	1.092918
C16	H38	1.092803
C17	H40	1.089989
C17	H39	1.089320
C18	C20	1.515114
C20	H41	1.093343
C20	H42	1.094926
C21	H44	1.090730
C21	C22	1.461220
C21	H43	1.093766
C22	C23	1.199417
C23	H45	1.063622

Total SCF energy

	Value	Units
Total Energy	-1071.51804408	Eh
Nuclear Repulsion	1893.55136067	Eh
Electronic Energy	-2965.06940475	Eh
One Electron Energy	-5219.14933595	Eh
Two Electron Energy	2254.07993120	Eh
Potential Energy	-2138.45000015	Eh
Kinetic Energy	1066.93195607	Eh
Virial Ratio	2.00429839
Dispersion correction	-0.019578047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.71425	-32.48143	-0.76718
y	-13.11913	12.46486	-0.65427
z	1.36623	-2.35884	-0.99261
μ [Debye]			3.59637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51804408	Eh
Final Single Point Energy	-1071.53762213
Nuclear Repulsion	1893.55136067	Eh
Dispersion correction	-0.019578047	Eh

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