Imiprothrin_RR_CONF247_gas

Title:	Imiprothrin_RR_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411870
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_RR_CONF247_gas
O	0.465244	0.879621	-0.251230
O	-0.885950	1.889864	-1.713105
O	3.387760	1.903188	1.212144
O	2.508094	-1.237831	-1.971899
N	2.713227	0.565401	-0.534920
N	4.127018	-1.125460	-0.335074
C	-3.046701	1.467179	0.514327
C	-3.157096	0.362255	-0.488164
C	-1.812760	0.666882	0.127668
C	-3.558276	1.228394	1.914757
C	-3.219082	2.894229	0.054850
C	-3.810100	-0.939079	-0.189172
C	-0.741486	1.224336	-0.721778
C	-5.127297	-1.136738	-0.131233
C	-5.702716	-2.491294	0.151309
C	-6.130548	-0.046028	-0.350325
C	1.590748	1.307315	-1.001294
C	3.474328	0.901574	0.561019
C	3.055152	-0.690292	-1.054329
C	4.439787	-0.250365	0.760976
C	4.639791	-2.465228	-0.446928
C	4.259593	-3.305815	0.686738
C	3.954875	-3.975967	1.633730
H	-3.246717	0.701050	-1.517834
H	-1.465346	-0.025993	0.886368
H	-3.402567	0.203317	2.247612
H	-3.060937	1.893660	2.622449
H	-4.630363	1.428034	1.968179
H	-2.648364	3.579172	0.684685
H	-2.910220	3.050400	-0.975224
H	-4.270759	3.177437	0.136237
H	-3.152683	-1.789149	-0.030680
H	-6.347367	-2.467684	1.033359
H	-6.324569	-2.834861	-0.679118
H	-4.928382	-3.238410	0.320583
H	-6.789410	0.055545	0.515669
H	-5.669107	0.921816	-0.536880
H	-6.774233	-0.279426	-1.202243
H	1.452147	1.116066	-2.064518
H	1.774551	2.370166	-0.843367
H	5.473429	0.104814	0.738854
H	4.263116	-0.720049	1.734321
H	5.729673	-2.438654	-0.531781
H	4.259912	-2.893216	-1.375517
H	3.676746	-4.579194	2.464348

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	1.340314
O1	C17	1.418548
O2	C13	1.202716
O3	C18	1.197785
O4	C19	1.200419
N5	C18	1.375998
N5	C17	1.424044
N5	C19	1.401236
N6	C20	1.436990
N6	C19	1.362203
N6	C21	1.438897
C7	C9	1.520721
C7	C8	1.496005
C7	C10	1.509944
C7	C11	1.509075
C8	C9	1.509730
C8	H24	1.087674
C8	C12	1.486365
C9	H25	1.084619
C9	C13	1.476462
C10	H27	1.091216
C10	H28	1.091824
C10	H26	1.088954
C11	H30	1.086663
C11	H31	1.092179
C11	H29	1.091585
C12	H32	1.086249
C12	C14	1.333204
C14	C16	1.498053
C14	C15	1.498586
C15	H35	1.089233
C15	H33	1.092769
C15	H34	1.092862
C16	H38	1.092964
C16	H36	1.092869
C16	H37	1.088326
C17	H39	1.089143
C17	H40	1.090127
C18	C20	1.516264
C20	H42	1.095087
C20	H41	1.093187
C21	H44	1.090761
C21	H43	1.093503
C21	C22	1.461621
C22	C23	1.199479
C23	H45	1.063562

Total SCF energy

	Value	Units
Total Energy	-1071.51964372	Eh
Nuclear Repulsion	1894.83223197	Eh
Electronic Energy	-2966.35187568	Eh
One Electron Energy	-5221.63395453	Eh
Two Electron Energy	2255.28207885	Eh
Potential Energy	-2138.46067872	Eh
Kinetic Energy	1066.94103500	Eh
Virial Ratio	2.00429134
Dispersion correction	-0.020555643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.32631	37.74704	0.42072
y	-1.24154	0.28571	-0.95582
z	6.88540	-5.99854	0.88686
μ [Debye]			3.48247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51964372	Eh
Final Single Point Energy	-1071.54019936
Nuclear Repulsion	1894.83223197	Eh
Dispersion correction	-0.020555643	Eh

Report data

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