Tetramethrin_RS_CONF151_gas

Title:	Tetramethrin_RS_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464408
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF151_gas
O	0.185379	-0.227143	0.010979
O	2.141690	-1.234441	-0.333795
O	-2.012652	-0.504353	-2.536346
O	-2.470181	-1.641658	1.845568
N	-1.865982	-1.194427	-0.338152
C	3.089718	1.738522	-0.788698
C	3.471454	1.407529	0.621569
C	2.056470	1.125111	0.141148
C	2.870575	3.193238	-1.130036
C	3.677655	0.943809	-1.927623
C	4.446818	0.348869	0.962831
C	1.521538	-0.233585	-0.081457
C	5.629369	0.558410	1.546177
C	-0.472452	-1.455900	-0.271252
C	6.540126	-0.590950	1.861301
C	6.170952	1.903511	1.928688
C	-3.931893	-0.482776	-1.060715
C	-4.066506	-0.821258	0.221368
C	-5.023526	0.021773	-1.930564
C	-5.337835	-0.775677	0.986379
C	-6.224440	0.416098	-1.068137
C	-6.511765	-0.623083	0.016485
C	-2.516727	-0.698150	-1.466075
C	-2.745694	-1.269919	0.739702
H	3.498142	2.265526	1.285834
H	1.305482	1.817437	0.503529
H	3.813726	3.667406	-1.408479
H	2.184374	3.298631	-1.972478
H	2.454228	3.753224	-0.291464
H	4.632071	1.385309	-2.219193
H	3.860123	-0.098111	-1.682983
H	3.018887	0.973759	-2.797386
H	4.180471	-0.670112	0.713880
H	-0.282622	-2.183779	0.517900
H	-0.133578	-1.862854	-1.223834
H	7.507106	-0.476134	1.364320
H	6.746223	-0.647386	2.933531
H	6.115634	-1.545323	1.552165
H	6.401624	1.941833	2.996404
H	7.109366	2.099065	1.403243
H	5.497493	2.727361	1.702347
H	-4.672438	0.865401	-2.529046
H	-5.300731	-0.755464	-2.650093
H	-5.444893	-1.674877	1.597135
H	-5.306653	0.059620	1.693478
H	-6.027564	1.383811	-0.597906
H	-7.103450	0.552663	-1.699645
H	-6.715978	-1.589108	-0.454458
H	-7.413273	-0.351567	0.567542

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	C12	1.339368
O1	C14	1.422055
O2	C12	1.204149
O3	C23	1.198803
O4	C24	1.198765
N5	C14	1.419426
N5	C23	1.393546
N5	C24	1.393327
C6	C7	1.498043
C6	C9	1.510210
C6	C10	1.508108
C6	C8	1.519371
C7	H25	1.085412
C7	C11	1.479377
C7	C8	1.520771
C8	C12	1.477078
C8	H26	1.083798
C9	H27	1.091742
C9	H29	1.090932
C9	H28	1.091645
C10	H30	1.091259
C10	H31	1.085698
C10	H32	1.091494
C11	C13	1.335150
C11	H33	1.082238
C13	C15	1.499937
C13	C16	1.499641
C14	H35	1.089890
C14	H34	1.090231
C15	H36	1.093263
C15	H37	1.093315
C15	H38	1.089305
C16	H40	1.093140
C16	H39	1.093021
C16	H41	1.087891
C17	C19	1.484207
C17	C18	1.332827
C17	C23	1.487749
C18	C24	1.488123
C18	C20	1.484452
C19	H42	1.092315
C19	C21	1.530185
C19	H43	1.094834
C20	C22	1.530389
C20	H44	1.092266
C20	H45	1.094844
C21	C22	1.529332
C21	H47	1.090922
C21	H46	1.093776
C22	H49	1.090918
C22	H48	1.093935

Total SCF energy

	Value	Units
Total Energy	-1094.85374924	Eh
Nuclear Repulsion	2035.50051303	Eh
Electronic Energy	-3130.35426227	Eh
One Electron Energy	-5532.88218052	Eh
Two Electron Energy	2402.52791825	Eh
Potential Energy	-2184.94084592	Eh
Kinetic Energy	1090.08709668	Eh
Virial Ratio	2.00437273
Dispersion correction	-0.021925991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27355	-20.54806	-1.27451
y	14.15692	-13.26267	0.89425
z	1.46295	-1.50021	-0.03726
μ [Debye]			3.95856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85374924	Eh
Final Single Point Energy	-1094.87567523
Nuclear Repulsion	2035.50051303	Eh
Dispersion correction	-0.021925991	Eh

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