Imiprothrin_RR_CONF139_gas

Title:	Imiprothrin_RR_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460461
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_RR_CONF139_gas
O	0.438760	1.395280	0.244148
O	-0.666649	1.290341	2.192256
O	3.645124	2.501087	-1.079807
O	2.087049	-1.185840	1.101122
N	2.676981	0.876800	0.234722
N	3.786755	-0.915749	-0.432963
C	-2.347391	-0.720978	0.413921
C	-3.133874	0.514791	0.744165
C	-1.757027	0.657135	0.158793
C	-2.727151	-1.511242	-0.813968
C	-1.814883	-1.578169	1.536515
C	-4.319132	0.928918	-0.048435
C	-0.645602	1.144104	1.001379
C	-5.579452	0.605505	0.243953
C	-6.725782	1.085829	-0.593385
C	-5.957205	-0.244681	1.418855
C	1.667170	1.638569	0.898886
C	3.535222	1.362178	-0.723499
C	2.772224	-0.512299	0.379555
C	4.314949	0.161269	-1.222944
C	4.091823	-2.301181	-0.669580
C	3.711059	-2.734467	-2.011953
C	3.411294	-3.067762	-3.124240
H	-3.180727	0.743641	1.805231
H	-1.685817	0.937175	-0.887228
H	-3.538545	-2.203982	-0.582465
H	-3.067223	-0.877725	-1.632279
H	-1.878543	-2.097379	-1.170507
H	-0.863520	-2.036892	1.261502
H	-1.658671	-1.020874	2.457124
H	-2.523185	-2.380809	1.751035
H	-4.136902	1.549539	-0.921274
H	-7.296595	0.245590	-0.996771
H	-7.424990	1.679804	0.000567
H	-6.393651	1.699125	-1.430141
H	-6.553317	-1.102660	1.098382
H	-5.095078	-0.625996	1.962357
H	-6.577373	0.316850	2.122277
H	1.929322	2.692770	0.816874
H	1.615420	1.353335	1.948299
H	4.139069	0.020172	-2.294214
H	5.387664	0.312069	-1.072309
H	3.563821	-2.892146	0.080329
H	5.160773	-2.478512	-0.518649
H	3.135299	-3.372786	-4.105244

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	1.346228
O1	C17	1.413104
O2	C13	1.200007
O3	C18	1.198394
O4	C19	1.201574
N5	C18	1.374903
N5	C17	1.428679
N5	C19	1.399873
N6	C20	1.436324
N6	C19	1.360967
N6	C21	1.438220
C7	C11	1.509489
C7	C10	1.508790
C7	C8	1.501580
C7	C9	1.520794
C8	C9	1.502874
C8	H24	1.086475
C8	C12	1.484774
C9	H25	1.085197
C9	C13	1.477280
C10	H27	1.089323
C10	H28	1.091243
C10	H26	1.091715
C11	H30	1.087429
C11	H31	1.091761
C11	H29	1.091398
C12	H32	1.086382
C12	C14	1.333602
C14	C15	1.498639
C14	C16	1.498635
C15	H34	1.092921
C15	H35	1.089313
C15	H33	1.092954
C16	H38	1.093036
C16	H37	1.088145
C16	H36	1.092786
C17	H39	1.089399
C17	H40	1.088717
C18	C20	1.516444
C20	H42	1.093686
C20	H41	1.094743
C21	H44	1.094020
C21	C22	1.461056
C21	H43	1.091050
C22	C23	1.199219
C23	H45	1.063758

Total SCF energy

	Value	Units
Total Energy	-1071.51888149	Eh
Nuclear Repulsion	1926.42002547	Eh
Electronic Energy	-2997.93890696	Eh
One Electron Energy	-5284.95074173	Eh
Two Electron Energy	2287.01183477	Eh
Potential Energy	-2138.46086788	Eh
Kinetic Energy	1066.94198639	Eh
Virial Ratio	2.00428973
Dispersion correction	-0.021258701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.74939	35.23892	0.48954
y	-8.82124	7.79577	-1.02548
z	-0.72541	-0.25584	-0.98125
μ [Debye]			3.81617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51888149	Eh
Final Single Point Energy	-1071.54014019
Nuclear Repulsion	1926.42002547	Eh
Dispersion correction	-0.021258701	Eh

Report data

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