Tetramethrin_RR_CONF126_gas

Title:	Tetramethrin_RR_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415006
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_CONF126_gas
O	-0.252946	1.192695	-0.282575
O	-1.821941	1.566815	-1.830483
O	2.855380	2.549959	0.584838
O	1.625284	-1.149707	-1.759002
N	1.967330	0.914218	-0.782728
C	-3.828637	1.194164	0.534380
C	-3.652522	-0.125889	-0.148503
C	-2.428965	0.661612	0.303049
C	-4.362145	2.350116	-0.277988
C	-4.279941	1.244417	1.975503
C	-3.946968	-1.421625	0.486468
C	-1.516403	1.193403	-0.728512
C	-4.311660	-2.551348	-0.125334
C	0.770485	1.555461	-1.200424
C	-4.567245	-3.800502	0.665158
C	-4.494134	-2.707587	-1.604260
C	3.833287	0.341115	0.436463
C	3.473811	-0.742845	-0.250777
C	5.006874	0.426849	1.341155
C	4.172071	-2.051576	-0.209281
C	5.921110	-0.778204	1.108972
C	5.129260	-2.080424	0.983760
C	2.870041	1.435940	0.142188
C	2.254501	-0.425055	-1.040740
H	-3.809963	-0.079801	-1.220111
H	-1.927721	0.286135	1.187906
H	-4.085335	2.295766	-1.327040
H	-5.451937	2.362699	-0.217584
H	-3.999757	3.302109	0.114749
H	-5.364864	1.145654	2.040517
H	-3.839844	0.461896	2.592192
H	-4.004701	2.200978	2.422703
H	-3.837024	-1.458242	1.566069
H	0.920981	2.634899	-1.187166
H	0.517967	1.237778	-2.211152
H	-5.589527	-4.158168	0.516662
H	-3.905696	-4.609280	0.344372
H	-4.418225	-3.650083	1.733880
H	-5.511072	-3.035281	-1.834260
H	-4.304411	-1.799194	-2.170483
H	-3.824740	-3.479249	-1.992089
H	5.542760	1.365039	1.181149
H	4.660396	0.458410	2.379237
H	3.446351	-2.866186	-0.155530
H	4.716134	-2.202160	-1.147434
H	6.498953	-0.619022	0.193893
H	6.644545	-0.854565	1.921945
H	4.554564	-2.243166	1.900118
H	5.810627	-2.927309	0.891059

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	1.421780
O1	C12	1.339845
O2	C12	1.202967
O3	C23	1.198830
O4	C24	1.198722
N5	C14	1.420599
N5	C23	1.393754
N5	C24	1.393804
C6	C10	1.510972
C6	C8	1.515324
C6	C9	1.510231
C6	C7	1.496625
C7	H25	1.084092
C7	C11	1.472691
C7	C8	1.523532
C8	H26	1.084067
C8	C12	1.476377
C9	H27	1.086318
C9	H28	1.091537
C9	H29	1.091723
C10	H32	1.091217
C10	H30	1.091347
C10	H31	1.089188
C11	H33	1.085802
C11	C13	1.335506
C13	C16	1.498309
C13	C15	1.500196
C14	H34	1.089959
C14	H35	1.089155
C15	H37	1.093011
C15	H38	1.089495
C15	H36	1.093177
C16	H40	1.087098
C16	H39	1.092907
C16	H41	1.092686
C17	C23	1.487643
C17	C19	1.484293
C17	C18	1.332851
C18	C20	1.483936
C18	C24	1.487195
C19	H43	1.094832
C19	H42	1.092234
C19	C21	1.530323
C20	H45	1.094902
C20	H44	1.092313
C20	C22	1.529833
C21	H46	1.093897
C21	H47	1.090924
C21	C22	1.529209
C22	H49	1.090903
C22	H48	1.093834

Total SCF energy

	Value	Units
Total Energy	-1094.85590509	Eh
Nuclear Repulsion	2049.52494713	Eh
Electronic Energy	-3144.38085222	Eh
One Electron Energy	-5560.87480490	Eh
Two Electron Energy	2416.49395268	Eh
Potential Energy	-2184.95379274	Eh
Kinetic Energy	1090.09788765	Eh
Virial Ratio	2.00436476
Dispersion correction	-0.021511810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08715	19.98663	0.89948
y	-14.27645	13.30569	-0.97076
z	8.93941	-8.00426	0.93515
μ [Debye]			4.11892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85590509	Eh
Final Single Point Energy	-1094.8774169
Nuclear Repulsion	2049.52494713	Eh
Dispersion correction	-0.021511810	Eh

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