Tetramethrin_1R_CONF174_gas

Title:	Tetramethrin_1R_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444337
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF174_gas
O	0.359866	0.685622	0.558473
O	1.878886	1.210192	2.106918
O	-2.547635	2.534187	0.034183
O	-1.844780	-1.769670	1.330495
N	-1.896303	0.499759	0.912668
C	3.739340	1.523361	-0.413702
C	4.009909	0.223214	0.262007
C	2.583056	0.588042	-0.097055
C	3.927268	2.804196	0.361774
C	4.063726	1.663746	-1.882055
C	4.694701	-0.899862	-0.429302
C	1.616409	0.871058	0.981912
C	4.418667	-2.193836	-0.260626
C	-0.669363	0.873632	1.521614
C	5.186052	-3.256268	-0.987601
C	3.343579	-2.696609	0.652927
C	-3.782627	0.500116	-0.405313
C	-3.576796	-0.761402	-0.027741
C	-4.901206	0.961248	-1.264774
C	-4.440982	-1.912796	-0.389503
C	-5.557863	-0.245415	-1.937983
C	-5.766279	-1.399843	-0.957013
C	-2.705870	1.353291	0.165916
C	-2.352112	-0.813738	0.814987
H	4.219239	0.309227	1.325894
H	2.160114	0.076574	-0.954032
H	3.744136	2.684963	1.426485
H	3.263025	3.587241	-0.008674
H	4.952573	3.157835	0.238121
H	3.896297	0.740785	-2.437103
H	5.108820	1.948951	-2.020170
H	3.447516	2.440939	-2.336839
H	5.504518	-0.631484	-1.102049
H	-0.724729	1.918050	1.828765
H	-0.495276	0.250113	2.398520
H	5.688257	-3.927406	-0.286505
H	5.942537	-2.836401	-1.649517
H	4.519376	-3.878834	-1.589534
H	2.840172	-1.903987	1.200589
H	3.757685	-3.393691	1.384991
H	2.586048	-3.250748	0.093639
H	-5.626956	1.506320	-0.652372
H	-4.540768	1.679507	-2.004456
H	-3.920492	-2.537799	-1.122520
H	-4.604781	-2.553244	0.479953
H	-6.511236	0.050459	-2.378066
H	-4.926061	-0.583344	-2.764589
H	-6.299282	-2.216528	-1.445912
H	-6.403309	-1.062961	-0.134069

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	C14	1.422076
O1	C12	1.338875
O2	C12	1.203970
O3	C23	1.198711
O4	C24	1.198724
N5	C23	1.393397
N5	C14	1.419851
N5	C24	1.393764
C6	C7	1.490024
C6	C8	1.520552
C6	C10	1.510296
C6	C9	1.509045
C7	C8	1.515894
C7	H25	1.087692
C7	C11	1.485984
C8	H26	1.083923
C8	C12	1.476033
C9	H29	1.091605
C9	H28	1.091609
C9	H27	1.086905
C10	H30	1.089939
C10	H31	1.092080
C10	H32	1.091133
C11	H33	1.086471
C11	C13	1.333797
C13	C16	1.497723
C13	C15	1.498711
C14	H35	1.089975
C14	H34	1.090053
C15	H36	1.092782
C15	H37	1.089353
C15	H38	1.092872
C16	H40	1.092394
C16	H39	1.087015
C16	H41	1.092578
C17	C23	1.487822
C17	C19	1.484094
C17	C18	1.332800
C18	C20	1.484384
C18	C24	1.487542
C19	H43	1.092218
C19	H42	1.094921
C19	C21	1.529851
C20	H45	1.092226
C20	H44	1.094921
C20	C22	1.530229
C21	H47	1.093914
C21	C22	1.529197
C21	H46	1.090933
C22	H48	1.090912
C22	H49	1.093862

Total SCF energy

	Value	Units
Total Energy	-1094.85609446	Eh
Nuclear Repulsion	2060.59804795	Eh
Electronic Energy	-3155.45414242	Eh
One Electron Energy	-5583.00673540	Eh
Two Electron Energy	2427.55259298	Eh
Potential Energy	-2184.95426257	Eh
Kinetic Energy	1090.09816810	Eh
Virial Ratio	2.00436468
Dispersion correction	-0.022465493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25700	-17.29187	-1.03486
y	-8.37517	7.70356	-0.67161
z	-12.60151	11.40936	-1.19215
μ [Debye]			4.36066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85609446	Eh
Final Single Point Energy	-1094.87855996
Nuclear Repulsion	2060.59804795	Eh
Dispersion correction	-0.022465493	Eh

Report data

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