Imiprothrin_RS_CONF75_gas

Title:	Imiprothrin_RS_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411619
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_CONF75_gas
O	-0.091354	-0.335654	-0.939077
O	0.838636	-1.953382	0.303206
O	-1.390767	0.394853	1.823190
O	-3.450421	0.543448	-2.237761
N	-2.251059	0.161188	-0.294145
N	-3.677910	1.850677	-0.353531
C	2.947702	0.310605	0.857793
C	3.555333	-0.541199	-0.214404
C	2.127388	-0.040268	-0.372278
C	3.396947	1.749708	0.943701
C	2.614557	-0.288534	2.201241
C	3.902020	-1.963515	-0.012797
C	0.936339	-0.904967	-0.272263
C	5.125198	-2.484266	-0.138660
C	5.355701	-3.948712	0.090451
C	6.359087	-1.710755	-0.495318
C	-1.384077	-0.875851	-0.764749
C	-2.148294	0.724384	0.954685
C	-3.174575	0.831396	-1.104793
C	-3.179464	1.834072	0.994109
C	-4.826040	2.617907	-0.758008
C	-6.034455	2.240388	-0.027642
C	-7.009389	1.927774	0.597517
H	4.233347	-0.006676	-0.871817
H	2.003040	0.769173	-1.081897
H	4.291427	1.834172	1.563737
H	3.633951	2.165257	-0.036815
H	2.621891	2.374455	1.391444
H	2.367935	-1.344821	2.157984
H	3.472391	-0.178026	2.866725
H	1.767840	0.230154	2.653650
H	3.098244	-2.632077	0.265955
H	4.437102	-4.470787	0.354594
H	5.768474	-4.427207	-0.801622
H	6.078432	-4.113422	0.893869
H	6.825512	-2.115267	-1.397126
H	6.180907	-0.650414	-0.659564
H	7.103240	-1.794063	0.300789
H	-1.763357	-1.221275	-1.724961
H	-1.371258	-1.700512	-0.054065
H	-3.959255	1.599059	1.726427
H	-2.714462	2.779567	1.284903
H	-4.971082	2.467561	-1.828538
H	-4.628129	3.683306	-0.610698
H	-7.880523	1.643364	1.137476

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	1.350893
O1	C17	1.411855
O2	C13	1.199952
O3	C18	1.198640
O4	C19	1.201092
N5	C19	1.399718
N5	C17	1.431285
N5	C18	1.373800
N6	C19	1.362598
N6	C21	1.438904
N6	C20	1.436961
C7	C10	1.510039
C7	C8	1.498129
C7	C9	1.519573
C7	C11	1.508246
C8	H24	1.085177
C8	C9	1.521474
C8	C12	1.477775
C9	H25	1.083613
C9	C13	1.475231
C10	H28	1.091556
C10	H26	1.091638
C10	H27	1.090992
C11	H30	1.091311
C11	H29	1.085558
C11	H31	1.091165
C12	C14	1.335360
C12	H32	1.082004
C14	C15	1.500075
C14	C16	1.499335
C15	H33	1.089109
C15	H35	1.093138
C15	H34	1.093222
C16	H37	1.087680
C16	H36	1.092904
C16	H38	1.092927
C17	H39	1.088659
C17	H40	1.088716
C18	C20	1.515346
C20	H42	1.093046
C20	H41	1.095260
C21	H44	1.093592
C21	H43	1.090723
C21	C22	1.461582
C22	C23	1.199603
C23	H45	1.063635

Total SCF energy

	Value	Units
Total Energy	-1071.51634187	Eh
Nuclear Repulsion	1912.26271702	Eh
Electronic Energy	-2983.77905889	Eh
One Electron Energy	-5256.72165023	Eh
Two Electron Energy	2272.94259134	Eh
Potential Energy	-2138.45517791	Eh
Kinetic Energy	1066.93883605	Eh
Virial Ratio	2.00429032
Dispersion correction	-0.020620271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.81211	-35.16668	-0.35456
y	-4.48624	5.82269	1.33646
z	6.29883	-6.02224	0.27659
μ [Debye]			3.58414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51634187	Eh
Final Single Point Energy	-1071.53696214
Nuclear Repulsion	1912.26271702	Eh
Dispersion correction	-0.020620271	Eh

Report data

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