Imiprothrin_RS_CONF99_gas

Title:	Imiprothrin_RS_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460752
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_RS_CONF99_gas
O	0.406425	1.406762	-0.395084
O	1.600491	0.964680	1.453013
O	-1.341361	-0.889114	1.033047
O	-2.892336	2.672400	-1.350760
N	-1.853867	1.095010	-0.010986
N	-3.668752	0.512389	-1.136865
C	3.850347	0.001039	-0.419948
C	2.903425	-1.157393	-0.421191
C	2.383447	0.247214	-0.699535
C	4.753966	0.152621	-1.621970
C	4.496770	0.457511	0.864474
C	2.505810	-1.900208	0.803834
C	1.470097	0.891976	0.264139
C	3.288559	-2.769128	1.443309
C	2.797005	-3.517613	2.645315
C	4.696186	-3.076465	1.033033
C	-0.697668	1.852963	0.361792
C	-2.049880	-0.220330	0.334582
C	-2.830102	1.560662	-0.900375
C	-3.336973	-0.640010	-0.344649
C	-4.944249	0.673621	-1.783686
C	-6.054858	0.645915	-0.833899
C	-6.945359	0.600443	-0.031714
H	2.929597	-1.769679	-1.320228
H	2.127497	0.447023	-1.733485
H	5.052305	1.193632	-1.757552
H	5.663776	-0.437936	-1.495234
H	4.272528	-0.177007	-2.543829
H	5.460203	-0.043395	0.978579
H	4.687437	1.531672	0.838062
H	3.902045	0.242030	1.745690
H	1.494266	-1.753193	1.167701
H	3.425267	-3.314978	3.516432
H	1.772863	-3.249861	2.901210
H	2.833467	-4.597523	2.479664
H	5.395667	-2.838547	1.838725
H	4.813778	-4.143685	0.826720
H	5.010020	-2.529359	0.145918
H	-0.513179	1.742129	1.429030
H	-0.891408	2.897203	0.124061
H	-3.176444	-1.536825	-0.948392
H	-4.102393	-0.866733	0.405175
H	-5.081640	-0.114797	-2.528865
H	-4.931849	1.621261	-2.323462
H	-7.743449	0.573561	0.670839

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	1.353136
O1	C17	1.411020
O2	C13	1.198211
O3	C18	1.198801
O4	C19	1.201117
N5	C19	1.400314
N5	C17	1.431870
N5	C18	1.374030
N6	C21	1.439189
N6	C20	1.437257
N6	C19	1.363135
C7	C11	1.508632
C7	C9	1.513462
C7	C10	1.511410
C7	C8	1.496204
C8	H24	1.088047
C8	C12	1.486795
C8	C9	1.523408
C9	H25	1.083737
C9	C13	1.476006
C10	H27	1.092050
C10	H28	1.090991
C10	H26	1.091372
C11	H30	1.091271
C11	H31	1.084745
C11	H29	1.091847
C12	C14	1.332909
C12	H32	1.085004
C14	C16	1.498064
C14	C15	1.498891
C15	H34	1.089055
C15	H35	1.093149
C15	H33	1.092986
C16	H36	1.093169
C16	H38	1.088480
C16	H37	1.093321
C17	H40	1.088342
C17	H39	1.088723
C18	C20	1.514627
C20	H41	1.092956
C20	H42	1.095220
C21	H44	1.090657
C21	C22	1.461614
C21	H43	1.093513
C22	C23	1.199400
C23	H45	1.063603

Total SCF energy

	Value	Units
Total Energy	-1071.51491254	Eh
Nuclear Repulsion	1939.13527294	Eh
Electronic Energy	-3010.65018548	Eh
One Electron Energy	-5310.60663942	Eh
Two Electron Energy	2299.95645393	Eh
Potential Energy	-2138.45546937	Eh
Kinetic Energy	1066.94055682	Eh
Virial Ratio	2.00428736
Dispersion correction	-0.021945955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.64709	-31.35106	-0.70397
y	-15.81969	14.98806	-0.83163
z	3.59237	-4.32072	-0.72835
μ [Debye]			3.33129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51491254	Eh
Final Single Point Energy	-1071.5368585
Nuclear Repulsion	1939.13527294	Eh
Dispersion correction	-0.021945955	Eh

Report data

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