Imiprothrin_RS_CONF86_gas

Title:	Imiprothrin_RS_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411616
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_CONF86_gas
O	0.251654	1.199387	-0.082453
O	1.173322	-0.035837	-1.706134
O	-2.468486	3.709263	0.233958
O	-2.136669	-0.820910	-0.155469
N	-2.027624	1.489063	-0.191153
N	-3.605765	0.515452	1.017829
C	2.227383	-1.668810	0.762312
C	3.371678	-0.794679	0.348227
C	1.992642	-0.182762	0.549212
C	2.187104	-2.128189	2.200255
C	1.658837	-2.682503	-0.199489
C	4.032334	-0.895352	-0.969545
C	1.138073	0.297845	-0.553319
C	5.331903	-1.131337	-1.166520
C	5.891561	-1.203121	-2.556790
C	6.343861	-1.348895	-0.081945
C	-0.808056	1.592275	-0.930177
C	-2.721126	2.543801	0.353553
C	-2.556429	0.250397	0.188872
C	-3.877183	1.923702	1.113116
C	-4.557341	-0.493307	1.400373
C	-5.783326	-0.433523	0.606454
C	-6.783134	-0.351231	-0.051057
H	4.039858	-0.529792	1.161202
H	1.874786	0.395615	1.458127
H	1.162489	-2.332693	2.516145
H	2.763029	-3.047221	2.323936
H	2.602818	-1.383677	2.880847
H	1.755886	-2.396841	-1.242233
H	2.178534	-3.633162	-0.069183
H	0.598926	-2.847669	0.001156
H	3.407552	-0.769235	-1.843749
H	5.130669	-1.018734	-3.313815
H	6.690066	-0.470174	-2.698732
H	6.331924	-2.184014	-2.754383
H	7.119577	-0.579312	-0.113194
H	5.920608	-1.355308	0.920140
H	6.853269	-2.305411	-0.224131
H	-0.680360	2.633427	-1.223626
H	-0.852939	0.963431	-1.817749
H	-3.891551	2.282342	2.145398
H	-4.826979	2.201174	0.643321
H	-4.800909	-0.383136	2.460338
H	-4.081377	-1.467740	1.283972
H	-7.662643	-0.289303	-0.645904

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	1.412792
O1	C13	1.349160
O2	C13	1.200653
O3	C18	1.198512
O4	C19	1.201028
N5	C17	1.429740
N5	C18	1.374817
N5	C19	1.399410
N6	C20	1.437329
N6	C19	1.363279
N6	C21	1.438552
C7	C10	1.510077
C7	C11	1.508602
C7	C8	1.498327
C7	C9	1.519491
C8	H24	1.085153
C8	C9	1.522031
C8	C12	1.477540
C9	H25	1.083760
C9	C13	1.475414
C10	H28	1.091019
C10	H27	1.091607
C10	H26	1.091533
C11	H30	1.091246
C11	H29	1.085512
C11	H31	1.091306
C12	H32	1.081892
C12	C14	1.335428
C14	C15	1.500407
C14	C16	1.499231
C15	H33	1.089056
C15	H34	1.093146
C15	H35	1.093213
C16	H38	1.092994
C16	H37	1.087823
C16	H36	1.093147
C17	H39	1.089227
C17	H40	1.088689
C18	C20	1.515891
C20	H41	1.092902
C20	H42	1.095359
C21	H44	1.090693
C21	H43	1.093155
C21	C22	1.461821
C22	C23	1.199462
C23	H45	1.063585

Total SCF energy

	Value	Units
Total Energy	-1071.51636451	Eh
Nuclear Repulsion	1920.29785448	Eh
Electronic Energy	-2991.81421899	Eh
One Electron Energy	-5272.77483888	Eh
Two Electron Energy	2280.96061988	Eh
Potential Energy	-2138.45236342	Eh
Kinetic Energy	1066.93599891	Eh
Virial Ratio	2.00429301
Dispersion correction	-0.020556898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.42933	-31.20548	-0.77615
y	-16.89159	16.59806	-0.29353
z	1.82638	-0.67064	1.15574
μ [Debye]			3.61641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51636451	Eh
Final Single Point Energy	-1071.53692141
Nuclear Repulsion	1920.29785448	Eh
Dispersion correction	-0.020556898	Eh

Report data

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