Imiprothrin_RS_CONF34_gas

Title:	Imiprothrin_RS_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418446
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_CONF34_gas
O	0.533030	0.945901	0.182511
O	1.981373	0.417450	1.793568
O	-1.982360	3.321650	0.210063
O	-2.067730	-1.237552	0.230670
N	-1.735877	1.044272	0.442535
N	-3.401683	0.318609	-0.820433
C	4.201352	0.444655	-0.351146
C	3.453385	-0.797838	-0.700036
C	2.700566	0.522848	-0.500370
C	4.975869	1.104964	-1.470144
C	4.881977	0.591496	0.988211
C	3.274613	-1.926492	0.245433
C	1.758074	0.620824	0.631365
C	2.282472	-2.815316	0.176640
C	2.169206	-3.938529	1.160752
C	1.192756	-2.759502	-0.849420
C	-0.500462	0.994421	1.150912
C	-2.336625	2.198275	-0.006313
C	-2.379193	-0.106164	-0.028777
C	-3.540484	1.748901	-0.810827
C	-4.420560	-0.569924	-1.312069
C	-5.675005	-0.443983	-0.573335
C	-6.699665	-0.311648	0.035704
H	3.507252	-1.090097	-1.745568
H	2.336049	0.987914	-1.409366
H	5.094054	2.173976	-1.285122
H	5.972911	0.669098	-1.555368
H	4.482503	0.988347	-2.436188
H	4.976909	1.646046	1.251395
H	4.359448	0.100628	1.802341
H	5.890127	0.176513	0.927572
H	4.008070	-2.030421	1.037860
H	2.184734	-4.907896	0.656279
H	2.975834	-3.925625	1.892391
H	1.221810	-3.883139	1.702150
H	1.324524	-1.956416	-1.571969
H	1.131548	-3.701250	-1.400573
H	0.221075	-2.612991	-0.372107
H	-0.486901	0.110461	1.787082
H	-0.410963	1.887463	1.769683
H	-4.464703	2.077248	-0.323763
H	-3.512303	2.183317	-1.813508
H	-4.041446	-1.589860	-1.237808
H	-4.599018	-0.373484	-2.372860
H	-7.607380	-0.209304	0.580344

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	1.417131
O1	C13	1.344573
O2	C13	1.200808
O3	C18	1.197620
O4	C19	1.201816
N5	C17	1.424968
N5	C18	1.376258
N5	C19	1.399819
N6	C20	1.437043
N6	C21	1.438509
N6	C19	1.361116
C7	C9	1.510212
C7	C11	1.509533
C7	C10	1.512627
C7	C8	1.491633
C8	C12	1.483149
C8	H24	1.086947
C8	C9	1.533237
C9	C13	1.476047
C9	H25	1.084174
C10	H26	1.091324
C10	H27	1.091483
C10	H28	1.090986
C11	H29	1.091033
C11	H31	1.091904
C11	H30	1.084802
C12	C14	1.333823
C12	H32	1.084758
C14	C15	1.497636
C14	C16	1.497797
C15	H35	1.092584
C15	H33	1.092889
C15	H34	1.089087
C16	H37	1.092889
C16	H38	1.092455
C16	H36	1.088295
C17	H39	1.089165
C17	H40	1.090143
C18	C20	1.516066
C20	H42	1.093106
C20	H41	1.095091
C21	C22	1.461240
C21	H43	1.090647
C21	H44	1.093487
C22	C23	1.199320
C23	H45	1.063510

Total SCF energy

	Value	Units
Total Energy	-1071.51657675	Eh
Nuclear Repulsion	1958.35121463	Eh
Electronic Energy	-3029.86779138	Eh
One Electron Energy	-5348.86835347	Eh
Two Electron Energy	2319.00056209	Eh
Potential Energy	-2138.46366351	Eh
Kinetic Energy	1066.94708676	Eh
Virial Ratio	2.00428277
Dispersion correction	-0.021905354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.49229	-24.52360	-1.03132
y	-12.10623	11.96986	-0.13637
z	-4.00050	2.83624	-1.16426
μ [Debye]			3.96855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51657675	Eh
Final Single Point Energy	-1071.53848211
Nuclear Repulsion	1958.35121463	Eh
Dispersion correction	-0.021905354	Eh

Report data

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