Tetramethrin_RS_CONF173_gas

Title:	Tetramethrin_RS_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464413
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_CONF173_gas
O	0.402976	-0.505555	0.023482
O	2.055003	-1.040719	1.419856
O	-1.862085	-2.642825	-1.358054
O	-2.425606	0.723755	1.651253
N	-1.802493	-1.057442	0.319379
C	3.960140	0.210344	-0.695551
C	3.486577	1.403624	0.074302
C	2.474702	0.389908	-0.470641
C	4.419315	0.459501	-2.114019
C	4.741759	-0.891865	-0.023276
C	3.717772	1.581716	1.517765
C	1.676351	-0.458464	0.436524
C	3.908240	2.743689	2.148820
C	-0.490613	-1.277877	0.815070
C	4.135594	2.772698	3.631381
C	3.912618	4.096589	1.503085
C	-3.674686	-1.074888	-1.018459
C	-3.839228	-0.087940	-0.137860
C	-4.656348	-1.458643	-2.063345
C	-5.023479	0.804216	-0.065975
C	-6.006022	-0.801834	-1.765349
C	-5.849444	0.660668	-1.346323
C	-2.359356	-1.724455	-0.769423
C	-2.644069	-0.031091	0.745972
H	3.474054	2.324898	-0.496788
H	1.913455	0.734947	-1.331115
H	4.304933	-0.438462	-2.723897
H	3.854665	1.259807	-2.594554
H	5.473316	0.742565	-2.131168
H	4.442514	-1.086595	1.000804
H	4.632780	-1.825062	-0.578351
H	5.801521	-0.631402	-0.021170
H	3.729544	0.683871	2.122485
H	-0.447232	-0.972981	1.860393
H	-0.247230	-2.337949	0.738886
H	4.111853	1.775929	4.069432
H	5.101274	3.223963	3.873819
H	3.375193	3.376800	4.133056
H	3.737408	4.076895	0.430071
H	3.145474	4.734724	1.948479
H	4.868376	4.599508	1.670307
H	-4.279901	-1.146520	-3.043020
H	-4.749441	-2.545599	-2.116437
H	-5.621298	0.543120	0.813275
H	-4.709938	1.839147	0.087738
H	-6.653074	-0.874343	-2.640707
H	-6.505144	-1.354791	-0.964353
H	-6.830287	1.117054	-1.205738
H	-5.361520	1.216922	-2.151878

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	1.339517
O1	C14	1.421828
O2	C12	1.203885
O3	C23	1.198820
O4	C24	1.198771
N5	C14	1.419623
N5	C23	1.393016
N5	C24	1.394141
C6	C7	1.496948
C6	C8	1.513061
C6	C9	1.511613
C6	C10	1.509221
C7	H25	1.083996
C7	C11	1.472669
C7	C8	1.532473
C8	H26	1.083728
C8	C12	1.476498
C9	H29	1.091484
C9	H28	1.090978
C9	H27	1.091500
C10	H30	1.084531
C10	H32	1.091302
C10	H31	1.091257
C11	C13	1.335923
C11	H33	1.082567
C13	C15	1.500173
C13	C16	1.499110
C14	H34	1.089745
C14	H35	1.090317
C15	H36	1.089037
C15	H37	1.093140
C15	H38	1.093081
C16	H40	1.092750
C16	H39	1.087403
C16	H41	1.092870
C17	C19	1.484155
C17	C23	1.487968
C17	C18	1.332890
C18	C20	1.484439
C18	C24	1.487547
C19	C21	1.530300
C19	H42	1.094941
C19	H43	1.092226
C20	C22	1.530397
C20	H45	1.092254
C20	H44	1.094824
C21	C22	1.529383
C21	H47	1.093837
C21	H46	1.090956
C22	H49	1.093804
C22	H48	1.090919

Total SCF energy

	Value	Units
Total Energy	-1094.85409701	Eh
Nuclear Repulsion	2045.73771538	Eh
Electronic Energy	-3140.59181239	Eh
One Electron Energy	-5553.38788365	Eh
Two Electron Energy	2412.79607125	Eh
Potential Energy	-2184.94688581	Eh
Kinetic Energy	1090.09278880	Eh
Virial Ratio	2.00436780
Dispersion correction	-0.021629630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.57406	-17.66868	-1.09463
y	15.19046	-14.48339	0.70708
z	-1.95531	1.02453	-0.93079
μ [Debye]			4.07048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85409701	Eh
Final Single Point Energy	-1094.87572664
Nuclear Repulsion	2045.73771538	Eh
Dispersion correction	-0.021629630	Eh

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