Tetramethrin_RS_CONF267_gas

Title:	Tetramethrin_RS_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464440
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_CONF267_gas
O	0.480338	-0.181847	0.025513
O	2.249468	-0.815457	1.229281
O	-1.533818	-2.705069	-1.129084
O	-2.489589	0.942781	1.419875
N	-1.666847	-0.925530	0.338313
C	3.916013	0.290304	-1.165412
C	3.769468	1.422019	-0.208150
C	2.531751	0.644546	-0.655901
C	4.164808	0.636331	-2.615416
C	4.596853	-0.988622	-0.744062
C	4.282563	1.363088	1.182677
C	1.793274	-0.196552	0.305178
C	3.785451	2.053497	2.208082
C	-0.351592	-0.960517	0.874091
C	4.385934	1.960506	3.577144
C	2.589748	2.947940	2.093930
C	-3.499193	-1.300305	-1.003496
C	-3.780604	-0.234356	-0.254869
C	-4.407515	-1.898448	-2.013672
C	-5.059075	0.518698	-0.289037
C	-5.547053	-0.923109	-2.316066
C	-6.113250	-0.296403	-1.041391
C	-2.132216	-1.777170	-0.662107
C	-2.612322	0.058843	0.619067
H	3.813697	2.410287	-0.659679
H	1.892794	1.151205	-1.369959
H	3.796120	-0.151606	-3.274380
H	3.674658	1.567005	-2.904364
H	5.233647	0.754646	-2.802577
H	4.252113	-1.821310	-1.359397
H	5.674251	-0.895387	-0.895225
H	4.422721	-1.253870	0.294491
H	5.138059	0.720108	1.361317
H	-0.364631	-0.547984	1.883255
H	-0.006694	-1.993695	0.913753
H	5.251317	1.299621	3.601088
H	4.701095	2.942406	3.939209
H	3.655296	1.581519	4.295906
H	1.808364	2.633616	2.789704
H	2.844481	3.977067	2.358920
H	2.156611	2.957023	1.096029
H	-3.852751	-2.151200	-2.919966
H	-4.799275	-2.847293	-1.633017
H	-5.390085	0.750636	0.725688
H	-4.895936	1.486325	-0.774516
H	-5.176598	-0.131810	-2.974177
H	-6.337584	-1.437052	-2.864655
H	-6.488823	-1.088407	-0.387008
H	-6.967980	0.337263	-1.281951

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	1.342471
O1	C14	1.420746
O2	C12	1.202133
O3	C23	1.198810
O4	C24	1.199043
N5	C14	1.420626
N5	C23	1.393807
N5	C24	1.393462
C6	C9	1.511339
C6	C8	1.516994
C6	C10	1.508884
C6	C7	1.489498
C7	H25	1.087432
C7	C11	1.483624
C7	C8	1.528689
C8	H26	1.083904
C8	C12	1.475285
C9	H29	1.091533
C9	H27	1.091334
C9	H28	1.090822
C10	H31	1.091938
C10	H32	1.085942
C10	H30	1.091262
C11	C13	1.332381
C11	H33	1.084993
C13	C16	1.497586
C13	C15	1.497851
C14	H34	1.090305
C14	H35	1.089947
C15	H36	1.089142
C15	H37	1.092952
C15	H38	1.092741
C16	H39	1.092457
C16	H40	1.092800
C16	H41	1.087886
C17	C23	1.487472
C17	C19	1.484345
C17	C18	1.332622
C18	C24	1.488157
C18	C20	1.484165
C19	H42	1.092252
C19	H43	1.094843
C19	C21	1.530123
C20	H45	1.094809
C20	C22	1.530265
C20	H44	1.092259
C21	H47	1.090883
C21	H46	1.093847
C21	C22	1.529096
C22	H49	1.090855
C22	H48	1.093866

Total SCF energy

	Value	Units
Total Energy	-1094.85250669	Eh
Nuclear Repulsion	2074.69946076	Eh
Electronic Energy	-3169.55196745	Eh
One Electron Energy	-5611.45433277	Eh
Two Electron Energy	2441.90236532	Eh
Potential Energy	-2184.95062570	Eh
Kinetic Energy	1090.09811901	Eh
Virial Ratio	2.00436143
Dispersion correction	-0.022875126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28895	-14.50782	-1.21887
y	10.05948	-9.61707	0.44241
z	-2.73097	1.85508	-0.87589
μ [Debye]			3.97737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85250669	Eh
Final Single Point Energy	-1094.87538181
Nuclear Repulsion	2074.69946076	Eh
Dispersion correction	-0.022875126	Eh

Report data

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