Imiprothrin_RS_CONF103_gas

Title:	Imiprothrin_RS_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411651
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_CONF103_gas
O	0.375849	1.226796	-0.408117
O	1.615602	1.025174	1.447426
O	-1.521045	-0.895433	1.040289
O	-2.842083	2.707462	-1.416243
N	-1.901317	1.087977	-0.055395
N	-3.751169	0.603416	-1.168112
C	3.893797	0.118112	-0.457863
C	3.134156	-1.148252	-0.214350
C	2.389095	0.115217	-0.637121
C	4.687293	0.211213	-1.740094
C	4.551929	0.830827	0.696759
C	2.979123	-1.755948	1.126108
C	1.464377	0.816652	0.274659
C	3.509072	-2.922966	1.498327
C	3.261681	-3.475554	2.870197
C	4.375981	-3.779845	0.626257
C	-0.705543	1.775292	0.319007
C	-2.182929	-0.204433	0.319847
C	-2.847647	1.600495	-0.949665
C	-3.489560	-0.557074	-0.361202
C	-5.012164	0.833465	-1.821976
C	-6.125341	0.886259	-0.876206
C	-7.019771	0.905926	-0.077287
H	3.186915	-1.867720	-1.025419
H	2.046966	0.111483	-1.665262
H	4.206487	-0.322829	-2.561076
H	4.810942	1.250809	-2.049172
H	5.682909	-0.215881	-1.605853
H	4.019438	0.720987	1.635636
H	5.557400	0.429882	0.836314
H	4.647365	1.897744	0.487813
H	2.385647	-1.216676	1.853560
H	4.199275	-3.624045	3.412047
H	2.628576	-2.819987	3.466321
H	2.774734	-4.452805	2.817083
H	4.598938	-3.332169	-0.340123
H	5.330827	-3.979973	1.118850
H	3.910938	-4.753032	0.448007
H	-0.543812	1.679627	1.391302
H	-0.822904	2.824942	0.054446
H	-3.378417	-1.468387	-0.954395
H	-4.269762	-0.731177	0.387277
H	-5.195513	0.046201	-2.558411
H	-4.940038	1.772126	-2.372699
H	-7.818032	0.938273	0.624655

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	1.413848
O1	C13	1.348812
O2	C13	1.200722
O3	C18	1.197751
O4	C19	1.201292
N5	C19	1.399262
N5	C17	1.429145
N5	C18	1.374931
N6	C21	1.438947
N6	C20	1.437456
N6	C19	1.363172
C7	C8	1.496673
C7	C11	1.508062
C7	C10	1.510768
C7	C9	1.515345
C8	C9	1.526501
C8	C12	1.479918
C8	H24	1.085473
C9	C13	1.475960
C9	H25	1.083577
C10	H27	1.091594
C10	H28	1.091641
C10	H26	1.091048
C11	H31	1.091365
C11	H29	1.084943
C11	H30	1.091423
C12	H32	1.082689
C12	C14	1.334662
C14	C15	1.499528
C14	C16	1.498759
C15	H33	1.093039
C15	H34	1.089015
C15	H35	1.093141
C16	H36	1.088124
C16	H37	1.092900
C16	H38	1.093220
C17	H40	1.088821
C17	H39	1.088635
C18	C20	1.515080
C20	H42	1.095102
C20	H41	1.093033
C21	C22	1.461654
C21	H43	1.093498
C21	H44	1.090680
C22	C23	1.199443
C23	H45	1.063480

Total SCF energy

	Value	Units
Total Energy	-1071.51619710	Eh
Nuclear Repulsion	1913.73658372	Eh
Electronic Energy	-2985.25278081	Eh
One Electron Energy	-5259.71350731	Eh
Two Electron Energy	2274.46072649	Eh
Potential Energy	-2138.45591763	Eh
Kinetic Energy	1066.93972053	Eh
Virial Ratio	2.00428935
Dispersion correction	-0.020382200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00225	-31.69899	-0.69673
y	-16.14077	15.32204	-0.81874
z	2.92996	-3.72210	-0.79215
μ [Debye]			3.39429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5161971	Eh
Final Single Point Energy	-1071.5365793
Nuclear Repulsion	1913.73658372	Eh
Dispersion correction	-0.020382200	Eh

Report data

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