Imiprothrin_RR_CONF242_gas

Title:	Imiprothrin_RR_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460491
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_CONF242_gas
O	0.173776	0.264412	-0.533524
O	-1.222153	1.124206	-2.047742
O	3.078369	1.993087	0.153211
O	2.276908	-2.275957	-1.231868
N	2.425571	-0.012279	-0.768928
N	3.829344	-1.400327	0.229253
C	-3.032775	1.512325	0.512520
C	-3.504016	0.335055	-0.282822
C	-2.048156	0.431114	0.095179
C	-3.339148	1.567604	1.989380
C	-3.001678	2.871444	-0.141981
C	-4.328668	-0.759023	0.292957
C	-1.034834	0.658236	-0.954656
C	-5.623001	-0.665620	0.598888
C	-6.380196	-1.835393	1.150299
C	-6.423635	0.586880	0.415098
C	1.247223	0.405409	-1.450063
C	3.200117	0.809322	0.017722
C	2.794272	-1.359619	-0.653942
C	4.236467	-0.091535	0.658646
C	4.608454	-2.586133	0.462758
C	5.942230	-2.501553	-0.128379
C	7.040737	-2.406136	-0.600242
H	-3.690398	0.552874	-1.332081
H	-1.714494	-0.211644	0.902793
H	-3.333156	0.582666	2.453970
H	-2.608262	2.191088	2.507162
H	-4.326230	2.001742	2.160756
H	-2.229098	3.501691	0.302720
H	-2.819649	2.822426	-1.212707
H	-3.959843	3.373075	0.010958
H	-3.830339	-1.712260	0.445143
H	-7.218572	-2.102390	0.502169
H	-5.749005	-2.716320	1.260567
H	-6.806017	-1.601048	2.129227
H	-5.834735	1.411353	0.017857
H	-7.258684	0.413165	-0.268302
H	-6.862795	0.910066	1.362312
H	1.094412	-0.223316	-2.326931
H	1.365089	1.442674	-1.762763
H	5.239167	0.172634	0.306760
H	4.218055	0.022071	1.745855
H	4.064005	-3.433145	0.043213
H	4.696613	-2.765736	1.538155
H	8.011463	-2.334745	-1.028961

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	1.418525
O1	C13	1.339100
O2	C13	1.202935
O3	C18	1.197698
O4	C19	1.200558
N5	C17	1.423697
N5	C18	1.376142
N5	C19	1.401602
N6	C20	1.436337
N6	C21	1.437940
N6	C19	1.361273
C7	C9	1.520745
C7	C10	1.509316
C7	C11	1.508822
C7	C8	1.496864
C8	C9	1.507196
C8	H24	1.087717
C8	C12	1.486129
C9	C13	1.476672
C9	H25	1.084762
C10	H27	1.091341
C10	H28	1.091868
C10	H26	1.089028
C11	H29	1.091719
C11	H30	1.087194
C11	H31	1.092293
C12	H32	1.086349
C12	C14	1.333273
C14	C16	1.497848
C14	C15	1.498588
C15	H33	1.092810
C15	H34	1.089309
C15	H35	1.092951
C16	H36	1.088283
C16	H38	1.092943
C16	H37	1.092941
C17	H40	1.089767
C17	H39	1.089745
C18	C20	1.515371
C20	H42	1.093283
C20	H41	1.094996
C21	C22	1.461354
C21	H43	1.090813
C21	H44	1.093850
C22	C23	1.199365
C23	H45	1.063582

Total SCF energy

	Value	Units
Total Energy	-1071.51980743	Eh
Nuclear Repulsion	1883.19018311	Eh
Electronic Energy	-2954.70999054	Eh
One Electron Energy	-5198.27000830	Eh
Two Electron Energy	2243.56001777	Eh
Potential Energy	-2138.46961111	Eh
Kinetic Energy	1066.94980368	Eh
Virial Ratio	2.00428324
Dispersion correction	-0.020579667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.06008	37.56675	0.50667
y	4.51471	-5.00853	-0.49382
z	11.21034	-9.97613	1.23420
μ [Debye]			3.61599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51980743	Eh
Final Single Point Energy	-1071.54038709
Nuclear Repulsion	1883.19018311	Eh
Dispersion correction	-0.020579667	Eh

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