Tetramethrin_RR_CONF136_gas

Title:	Tetramethrin_RR_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415003
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_CONF136_gas
O	-0.262981	1.155577	-0.266069
O	-1.821607	1.532853	-1.823619
O	2.838606	2.529501	0.602099
O	1.657211	-1.183734	-1.746366
N	1.963042	0.879485	-0.756726
C	-3.846262	1.214893	0.528220
C	-3.679510	-0.119166	-0.128988
C	-2.450286	0.663048	0.317460
C	-4.362642	2.361371	-0.308157
C	-4.307913	1.294450	1.964892
C	-3.995346	-1.398625	0.528269
C	-1.525348	1.168500	-0.716090
C	-4.383136	-2.531733	-0.062611
C	0.763521	1.509743	-1.183824
C	-4.658998	-3.762100	0.750298
C	-4.574066	-2.710315	-1.537874
C	3.852540	0.337975	0.440354
C	3.510278	-0.748583	-0.251669
C	5.022071	0.436827	1.349092
C	4.252037	-2.034223	-0.246828
C	5.558285	-0.965746	1.644558
C	5.631200	-1.826285	0.382515
C	2.867265	1.416705	0.156932
C	2.275028	-0.452692	-1.024887
H	-3.828156	-0.091675	-1.202542
H	-1.959980	0.298711	1.213006
H	-3.991135	3.316424	0.068390
H	-4.082438	2.284265	-1.354969
H	-5.452560	2.387020	-0.252202
H	-3.875208	0.522255	2.599461
H	-4.032198	2.258316	2.395670
H	-5.393607	1.200892	2.024020
H	-3.882610	-1.419086	1.607894
H	0.909165	2.589990	-1.184094
H	0.516313	1.178201	-2.191365
H	-5.689824	-4.099961	0.615789
H	-4.017676	-4.590216	0.438217
H	-4.498346	-3.597076	1.815050
H	-4.371297	-1.814965	-2.120316
H	-3.919485	-3.499972	-1.914526
H	-5.597301	-3.024595	-1.758183
H	5.793633	1.057243	0.881763
H	4.744322	0.955509	2.269363
H	3.677406	-2.780345	0.311656
H	4.336372	-2.427691	-1.262234
H	6.543239	-0.894584	2.108101
H	4.905742	-1.452109	2.375484
H	6.081637	-2.792913	0.612502
H	6.288918	-1.343483	-0.346005

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	1.421764
O1	C12	1.340245
O2	C12	1.202973
O3	C23	1.198879
O4	C24	1.198604
N5	C14	1.420735
N5	C23	1.393196
N5	C24	1.394253
C6	C10	1.511118
C6	C8	1.515817
C6	C9	1.510161
C6	C7	1.496477
C7	H25	1.084145
C7	C11	1.472669
C7	C8	1.523866
C8	H26	1.084041
C8	C12	1.476217
C9	H28	1.086405
C9	H29	1.091655
C9	H27	1.091756
C10	H31	1.091158
C10	H32	1.091321
C10	H30	1.089127
C11	H33	1.085688
C11	C13	1.335460
C13	C16	1.498248
C13	C15	1.500241
C14	H34	1.090021
C14	H35	1.089115
C15	H37	1.092916
C15	H38	1.089375
C15	H36	1.093090
C16	H39	1.087201
C16	H41	1.092848
C16	H40	1.092658
C17	C23	1.488205
C17	C19	1.484378
C17	C18	1.332909
C18	C20	1.484284
C18	C24	1.487031
C19	H43	1.092279
C19	H42	1.094815
C19	C21	1.530371
C20	H44	1.094899
C20	H45	1.092236
C20	C22	1.530164
C21	C22	1.529247
C21	H47	1.093899
C21	H46	1.090904
C22	H48	1.090943
C22	H49	1.093815

Total SCF energy

	Value	Units
Total Energy	-1094.85607839	Eh
Nuclear Repulsion	2045.86923831	Eh
Electronic Energy	-3140.72531670	Eh
One Electron Energy	-5553.56527345	Eh
Two Electron Energy	2412.83995675	Eh
Potential Energy	-2184.94927861	Eh
Kinetic Energy	1090.09320022	Eh
Virial Ratio	2.00436924
Dispersion correction	-0.021464844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.21121	20.11472	0.90351
y	-13.82693	12.88360	-0.94332
z	8.87083	-7.94709	0.92374
μ [Debye]			4.06647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85607839	Eh
Final Single Point Energy	-1094.87754324
Nuclear Repulsion	2045.86923831	Eh
Dispersion correction	-0.021464844	Eh

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