Imiprothrin_RR_CONF182_gas

Title:	Imiprothrin_RR_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460478
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_CONF182_gas
O	0.256188	1.063676	0.452281
O	-0.855632	0.646312	2.355093
O	3.472454	2.492976	-0.611222
O	1.968841	-1.522316	0.934160
N	2.517327	0.661620	0.407855
N	3.695262	-0.979162	-0.496321
C	-2.424070	-1.196701	0.287804
C	-3.269538	-0.078012	0.799167
C	-1.896217	0.228849	0.242256
C	-2.735840	-1.814188	-1.054460
C	-1.847784	-2.184076	1.274283
C	-4.491686	0.394302	0.104013
C	-0.817490	0.654400	1.154867
C	-5.106636	1.553117	0.346160
C	-6.368030	1.930752	-0.369387
C	-4.605204	2.559074	1.337177
C	1.465255	1.282577	1.149933
C	3.383393	1.310236	-0.440792
C	2.650023	-0.729973	0.340950
C	4.204230	0.220395	-1.102163
C	4.008046	-2.299090	-0.975994
C	3.624892	-2.489691	-2.373438
C	3.323655	-2.618032	-3.527264
H	-3.308680	-0.018406	1.883277
H	-1.852156	0.669705	-0.747276
H	-1.845952	-2.293350	-1.465497
H	-3.508403	-2.579956	-0.957805
H	-3.081303	-1.083367	-1.785546
H	-1.699527	-1.754789	2.262421
H	-2.526172	-3.032496	1.381393
H	-0.884840	-2.564722	0.930095
H	-4.929196	-0.272184	-0.633250
H	-6.677510	1.168628	-1.083745
H	-7.189602	2.082242	0.335387
H	-6.246442	2.871785	-0.911738
H	-3.661965	2.272999	1.798171
H	-4.459526	3.530487	0.858171
H	-5.335751	2.715432	2.135140
H	1.675757	2.350034	1.205067
H	1.419166	0.864644	2.154140
H	4.047551	0.241045	-2.185517
H	5.269875	0.373318	-0.911082
H	3.488211	-3.018048	-0.341482
H	5.078663	-2.491492	-0.863007
H	3.047799	-2.742955	-4.546849

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	1.412968
O1	C13	1.346818
O2	C13	1.200859
O3	C18	1.198270
O4	C19	1.201547
N5	C17	1.429378
N5	C18	1.375127
N5	C19	1.399505
N6	C19	1.362220
N6	C20	1.437021
N6	C21	1.438795
C7	C9	1.520821
C7	C11	1.510018
C7	C8	1.492573
C7	C10	1.510021
C8	C12	1.483228
C8	C9	1.513382
C8	H24	1.086453
C9	H25	1.084190
C9	C13	1.475671
C10	H28	1.089922
C10	H26	1.091077
C10	H27	1.092061
C11	H29	1.087513
C11	H30	1.091558
C11	H31	1.091154
C12	C14	1.334036
C12	H32	1.085898
C14	C16	1.498499
C14	C15	1.498576
C15	H35	1.092919
C15	H34	1.092994
C15	H33	1.089458
C16	H37	1.092846
C16	H38	1.093111
C16	H36	1.088143
C17	H40	1.088680
C17	H39	1.089411
C18	C20	1.516225
C20	H41	1.094820
C20	H42	1.093388
C21	H44	1.093620
C21	C22	1.461501
C21	H43	1.090750
C22	C23	1.199387
C23	H45	1.063605

Total SCF energy

	Value	Units
Total Energy	-1071.51870812	Eh
Nuclear Repulsion	1937.25096487	Eh
Electronic Energy	-3008.76967300	Eh
One Electron Energy	-5306.63895310	Eh
Two Electron Energy	2297.86928010	Eh
Potential Energy	-2138.45509224	Eh
Kinetic Energy	1066.93638411	Eh
Virial Ratio	2.00429484
Dispersion correction	-0.021072218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.02829	31.66149	0.63320
y	-2.26901	1.63521	-0.63380
z	-2.23812	1.11180	-1.12631
μ [Debye]			3.65809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51870812	Eh
Final Single Point Energy	-1071.53978034
Nuclear Repulsion	1937.25096487	Eh
Dispersion correction	-0.021072218	Eh

Report data

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