Imiprothrin_RS_CONF168_gas

Title:	Imiprothrin_RS_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418448
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_CONF168_gas
O	0.793708	1.331899	-0.154568
O	2.328210	2.506610	-1.256724
O	-1.690701	3.204472	1.595865
O	-1.785376	-0.068976	-1.576917
N	-1.456917	1.731231	-0.159012
N	-3.253055	0.469444	0.116677
C	2.941794	-0.379239	1.073493
C	2.947547	-0.919338	-0.326119
C	3.048165	0.588685	-0.082062
C	4.217634	-0.547203	1.867878
C	1.708883	-0.503554	1.937251
C	1.769282	-1.551093	-0.950789
C	2.048478	1.568791	-0.558889
C	1.751642	-2.737690	-1.564342
C	0.479239	-3.265556	-2.158766
C	2.934232	-3.643750	-1.728817
C	-0.212249	2.172062	-0.694853
C	-2.061706	2.260629	0.959135
C	-2.135963	0.608694	-0.647577
C	-3.291312	1.409414	1.203177
C	-4.104197	-0.689003	0.046856
C	-3.924111	-1.579234	1.191630
C	-3.774187	-2.282732	2.151354
H	3.897491	-1.336318	-0.641874
H	4.041647	0.986967	-0.253134
H	4.294534	0.210419	2.650081
H	4.243643	-1.526769	2.348644
H	5.106041	-0.464456	1.240304
H	1.794671	-1.408086	2.541962
H	1.622741	0.343265	2.619574
H	0.782593	-0.580227	1.377838
H	0.832067	-1.010619	-0.910211
H	0.602429	-3.475253	-3.224688
H	0.189066	-4.209157	-1.688937
H	-0.346082	-2.563498	-2.049414
H	3.151561	-3.803666	-2.788105
H	3.842584	-3.276560	-1.256444
H	2.722234	-4.628633	-1.305212
H	-0.056617	3.211650	-0.408095
H	-0.233780	2.094743	-1.781841
H	-3.220737	0.920837	2.180304
H	-4.193043	2.027625	1.197045
H	-3.879334	-1.217000	-0.880648
H	-5.150452	-0.376222	-0.011679
H	-3.634820	-2.919409	2.991824

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	1.339418
O1	C17	1.417650
O2	C13	1.201968
O3	C18	1.197460
O4	C19	1.202423
N5	C18	1.377057
N5	C19	1.399960
N5	C17	1.425011
N6	C19	1.360650
N6	C20	1.437181
N6	C21	1.439207
C7	C10	1.512292
C7	C11	1.510497
C7	C9	1.511125
C7	C8	1.500218
C8	C12	1.475681
C8	H24	1.084420
C8	C9	1.530954
C9	H25	1.083928
C9	C13	1.478968
C10	H26	1.091671
C10	H28	1.090854
C10	H27	1.091495
C11	H31	1.084820
C11	H30	1.090911
C11	H29	1.091427
C12	H32	1.082650
C12	C14	1.335953
C14	C16	1.498838
C14	C15	1.500331
C15	H34	1.093308
C15	H33	1.093315
C15	H35	1.089035
C16	H37	1.087689
C16	H36	1.093113
C16	H38	1.092876
C17	H40	1.089947
C17	H39	1.089585
C18	C20	1.515274
C20	H41	1.094744
C20	H42	1.093317
C21	H43	1.090691
C21	C22	1.461318
C21	H44	1.093576
C22	C23	1.199357
C23	H45	1.063565

Total SCF energy

	Value	Units
Total Energy	-1071.51428767	Eh
Nuclear Repulsion	1998.79584736	Eh
Electronic Energy	-3070.31013503	Eh
One Electron Energy	-5429.40016263	Eh
Two Electron Energy	2359.09002760	Eh
Potential Energy	-2138.44532649	Eh
Kinetic Energy	1066.93103882	Eh
Virial Ratio	2.00429573
Dispersion correction	-0.022583185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.55364	-16.76381	-1.21017
y	-21.80347	20.57126	-1.23221
z	1.82329	-1.02903	0.79426
μ [Debye]			4.83191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51428767	Eh
Final Single Point Energy	-1071.53687085
Nuclear Repulsion	1998.79584736	Eh
Dispersion correction	-0.022583185	Eh

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