Imiprothrin_RR_CONF208_gas

Title:	Imiprothrin_RR_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460482
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_RR_CONF208_gas
O	0.308158	0.874628	0.103693
O	-0.865398	2.622998	-0.640156
O	1.791166	-0.617960	-2.571635
O	3.449724	0.677976	1.472210
N	2.425684	0.336641	-0.575995
N	4.004764	-1.068685	0.074322
C	-3.102648	1.574542	1.270232
C	-3.331834	0.976260	-0.081675
C	-1.959383	0.866535	0.571373
C	-3.643203	0.882443	2.500369
C	-3.123312	3.078866	1.398445
C	-4.123472	-0.244778	-0.306731
C	-0.824291	1.574736	-0.050908
C	-4.796719	-0.574072	-1.411903
C	-5.558115	-1.864545	-1.485305
C	-4.865084	0.256610	-2.657108
C	1.475455	1.395282	-0.510218
C	2.460822	-0.605457	-1.578649
C	3.318989	0.041802	0.462223
C	3.521161	-1.606939	-1.166758
C	4.909111	-1.771131	0.945080
C	4.380172	-3.065465	1.370080
C	3.940288	-4.135031	1.687898
H	-3.359688	1.710186	-0.879180
H	-1.706569	-0.106955	0.975598
H	-3.110758	1.225173	3.388970
H	-4.701298	1.112722	2.635774
H	-3.543179	-0.201482	2.463582
H	-2.796253	3.587343	0.495913
H	-4.139779	3.408640	1.621020
H	-2.483106	3.408629	2.218828
H	-4.148548	-0.952565	0.516002
H	-5.474540	-2.444397	-0.566913
H	-6.619779	-1.684885	-1.673040
H	-5.197749	-2.486597	-2.308593
H	-5.902570	0.491243	-2.907402
H	-4.321622	1.196121	-2.591565
H	-4.458516	-0.296940	-3.507046
H	1.264641	1.750318	-1.518339
H	1.889384	2.210015	0.083518
H	3.074396	-2.599046	-1.047118
H	4.300447	-1.676072	-1.930914
H	5.098050	-1.137953	1.812990
H	5.870434	-1.919176	0.444419
H	3.548876	-5.078235	1.985108

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	1.340333
O1	C17	1.417939
O2	C13	1.203227
O3	C18	1.197755
O4	C19	1.200784
N5	C18	1.376262
N5	C17	1.424073
N5	C19	1.401007
N6	C20	1.436617
N6	C21	1.438573
N6	C19	1.361593
C7	C9	1.515498
C7	C10	1.511436
C7	C11	1.509919
C7	C8	1.496035
C8	C9	1.523855
C8	H24	1.084176
C8	C12	1.472506
C9	H25	1.083972
C9	C13	1.475539
C10	H26	1.091134
C10	H27	1.091296
C10	H28	1.089152
C11	H30	1.091557
C11	H31	1.091621
C11	H29	1.086315
C12	H32	1.085579
C12	C14	1.335328
C14	C15	1.500144
C14	C16	1.498413
C15	H33	1.089338
C15	H35	1.092985
C15	H34	1.093002
C16	H38	1.092753
C16	H36	1.092738
C16	H37	1.087349
C17	H40	1.089793
C17	H39	1.089404
C18	C20	1.515566
C20	H42	1.093618
C20	H41	1.094618
C21	H44	1.093947
C21	C22	1.461404
C21	H43	1.090816
C22	C23	1.199366
C23	H45	1.063565

Total SCF energy

	Value	Units
Total Energy	-1071.52033531	Eh
Nuclear Repulsion	1893.61005332	Eh
Electronic Energy	-2965.13038864	Eh
One Electron Energy	-5219.17621498	Eh
Two Electron Energy	2254.04582634	Eh
Potential Energy	-2138.45946122	Eh
Kinetic Energy	1066.93912591	Eh
Virial Ratio	2.00429379
Dispersion correction	-0.019357094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.99743	34.40883	0.41140
y	-0.89313	-0.43327	-1.32641
z	1.13373	-0.93646	0.19727
μ [Debye]			3.56534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52033531	Eh
Final Single Point Energy	-1071.53969241
Nuclear Repulsion	1893.61005332	Eh
Dispersion correction	-0.019357094	Eh

Report data

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