Tetramethrin_RR_CONF64_gas

Title:	Tetramethrin_RR_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404022
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_RR_CONF64_gas
O	-0.400031	1.576787	-0.057172
O	-1.769378	1.860526	-1.811263
O	2.949633	2.295699	1.089023
O	1.136277	-0.644505	-1.869469
N	1.808355	1.113311	-0.535527
C	-4.016409	1.244209	0.278682
C	-3.679107	-0.010602	-0.452631
C	-2.566340	0.800953	0.182512
C	-4.512348	2.437959	-0.500229
C	-4.623443	1.139159	1.658369
C	-4.030775	-1.351504	0.082049
C	-1.582312	1.468985	-0.691115
C	-3.237163	-2.423735	0.093823
C	0.729416	2.006434	-0.797659
C	-3.715153	-3.733473	0.645184
C	-1.835428	-2.432664	-0.434480
C	3.578717	0.042116	0.472167
C	3.053527	-0.818566	-0.399466
C	4.753362	-0.229537	1.337651
C	3.567848	-2.185959	-0.664140
C	5.050881	-1.730657	1.339018
C	4.968972	-2.327935	-0.066149
C	2.789739	1.303583	0.434973
C	1.882939	-0.176221	-1.055491
H	-3.714911	0.080749	-1.536110
H	-2.148134	0.397914	1.097732
H	-4.111977	2.480857	-1.509652
H	-5.601195	2.397333	-0.573811
H	-4.252294	3.370286	0.005167
H	-4.406452	2.035654	2.241416
H	-5.709215	1.042164	1.594792
H	-4.246727	0.280615	2.214394
H	-5.040818	-1.459024	0.469287
H	1.020429	3.002076	-0.464763
H	0.511171	2.025937	-1.864180
H	-3.691408	-4.512676	-0.120848
H	-3.068958	-4.076839	1.457082
H	-4.732828	-3.671848	1.029088
H	-1.719724	-3.209109	-1.194583
H	-1.532127	-1.491940	-0.885208
H	-1.122549	-2.671589	0.359306
H	5.614447	0.336316	0.967388
H	4.571757	0.138159	2.350130
H	2.882771	-2.920533	-0.228306
H	3.573627	-2.388671	-1.737495
H	6.038019	-1.911447	1.766999
H	4.333110	-2.238725	1.989783
H	5.257050	-3.380039	-0.045038
H	5.689468	-1.822374	-0.715760

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	1.417240
O1	C12	1.345843
O2	C12	1.201262
O3	C23	1.199017
O4	C24	1.199731
N5	C24	1.392414
N5	C14	1.424953
N5	C23	1.393265
C6	C8	1.519350
C6	C10	1.510980
C6	C9	1.509204
C6	C7	1.491020
C7	C11	1.485790
C7	H25	1.087913
C7	C8	1.516667
C8	H26	1.083958
C8	C12	1.475738
C9	H29	1.091919
C9	H27	1.086771
C9	H28	1.092086
C10	H30	1.091207
C10	H31	1.091948
C10	H32	1.090035
C11	C13	1.334031
C11	H33	1.087061
C13	C15	1.499296
C13	C16	1.498014
C14	H34	1.089409
C14	H35	1.088797
C15	H37	1.092999
C15	H38	1.089423
C15	H36	1.092944
C16	H40	1.086328
C16	H39	1.092708
C16	H41	1.093333
C17	C19	1.484132
C17	C23	1.488344
C17	C18	1.332795
C18	C20	1.484703
C18	C24	1.487700
C19	H42	1.094875
C19	H43	1.092380
C19	C21	1.530320
C20	C22	1.530000
C20	H45	1.092345
C20	H44	1.094934
C21	C22	1.529034
C21	H46	1.091006
C21	H47	1.093994
C22	H48	1.091035
C22	H49	1.093938

Total SCF energy

	Value	Units
Total Energy	-1094.85431616	Eh
Nuclear Repulsion	2106.43675482	Eh
Electronic Energy	-3201.29107098	Eh
One Electron Energy	-5674.75700267	Eh
Two Electron Energy	2473.46593169	Eh
Potential Energy	-2184.94271567	Eh
Kinetic Energy	1090.08839951	Eh
Virial Ratio	2.00437205
Dispersion correction	-0.023791283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.54357	15.49130	0.94773
y	-16.59937	15.38843	-1.21094
z	8.02837	-7.23472	0.79365
μ [Debye]			4.39845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85431616	Eh
Final Single Point Energy	-1094.87810744
Nuclear Repulsion	2106.43675482	Eh
Dispersion correction	-0.023791283	Eh

Report data

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