Imiprothrin_RS_CONF11_gas

Title:	Imiprothrin_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460715
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_CONF11_gas
O	0.935003	1.818374	-1.035622
O	1.061428	1.099132	1.078855
O	-1.584888	2.675238	1.824979
O	-1.697134	0.525578	-2.195498
N	-1.325188	1.774320	-0.282263
N	-2.845323	0.172401	-0.229126
C	3.823017	-0.071968	0.392293
C	2.918451	-1.011229	-0.331424
C	2.759345	0.503546	-0.513283
C	5.233022	0.053389	-0.140916
C	3.760992	0.070356	1.894256
C	1.877577	-1.820523	0.342961
C	1.526275	1.149870	-0.025866
C	0.890960	-2.459457	-0.288934
C	-0.091983	-3.303743	0.461881
C	0.665887	-2.385717	-1.768231
C	-0.229687	2.562984	-0.758113
C	-1.857090	1.865888	0.987566
C	-1.936540	0.774668	-1.042562
C	-2.896696	0.766751	1.077283
C	-3.761573	-0.836829	-0.687163
C	-3.852278	-1.954523	0.246142
C	-3.948546	-2.856676	1.030277
H	3.354711	-1.484715	-1.206335
H	3.101935	0.887630	-1.467313
H	5.275533	-0.061285	-1.225014
H	5.657558	1.027856	0.106455
H	5.877232	-0.711377	0.296392
H	4.122015	1.054354	2.196760
H	2.765839	-0.047788	2.309208
H	4.414498	-0.674485	2.352873
H	1.941379	-1.913405	1.421412
H	-0.064503	-4.339159	0.112071
H	0.104948	-3.306017	1.533389
H	-1.114184	-2.950144	0.308251
H	0.650092	-3.385278	-2.209764
H	-0.302314	-1.930330	-1.988637
H	1.417662	-1.797504	-2.289891
H	-0.043310	3.334556	-0.009758
H	-0.490738	3.026296	-1.706814
H	-2.634422	0.060695	1.869801
H	-3.877616	1.190980	1.312117
H	-3.417953	-1.185747	-1.662343
H	-4.763164	-0.416773	-0.836332
H	-4.025117	-3.664876	1.717528

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	1.347630
O1	C17	1.409950
O2	C13	1.199611
O3	C18	1.195994
O4	C19	1.203587
N5	C17	1.431274
N5	C19	1.396821
N5	C18	1.379772
N6	C19	1.360254
N6	C20	1.436174
N6	C21	1.438005
C7	C8	1.491381
C7	C11	1.509966
C7	C9	1.510855
C7	C10	1.512660
C8	H24	1.086269
C8	C12	1.480936
C8	C9	1.533927
C9	H25	1.084003
C9	C13	1.475050
C10	H26	1.090975
C10	H27	1.091334
C10	H28	1.091381
C11	H29	1.090916
C11	H30	1.084653
C11	H31	1.091874
C12	C14	1.334519
C12	H32	1.084322
C14	C16	1.498137
C14	C15	1.497571
C15	H34	1.089457
C15	H35	1.092488
C15	H33	1.093256
C16	H38	1.087791
C16	H36	1.092851
C16	H37	1.092414
C17	H39	1.090915
C17	H40	1.087584
C18	C20	1.515563
C20	H42	1.094222
C20	H41	1.093338
C21	C22	1.458947
C21	H43	1.091235
C21	H44	1.096304
C22	C23	1.199173
C23	H45	1.063656

Total SCF energy

	Value	Units
Total Energy	-1071.51264256	Eh
Nuclear Repulsion	2055.55620771	Eh
Electronic Energy	-3127.06885027	Eh
One Electron Energy	-5543.54150684	Eh
Two Electron Energy	2416.47265656	Eh
Potential Energy	-2138.45960272	Eh
Kinetic Energy	1066.94696016	Eh
Virial Ratio	2.00427920
Dispersion correction	-0.024898282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.94561	-17.40768	-0.46207
y	-16.12914	15.46693	-0.66222
z	0.92942	-1.16906	-0.23965
μ [Debye]			2.14095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51264256	Eh
Final Single Point Energy	-1071.53754084
Nuclear Repulsion	2055.55620771	Eh
Dispersion correction	-0.024898282	Eh

Report data

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