Tetramethrin_RR_CONF159_water

Title:	Tetramethrin_RR_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414857
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_CONF159_water
O	-0.208916	1.356733	-0.073831
O	-1.509009	1.136161	-1.888145
O	3.080023	2.645060	0.931804
O	1.595316	-0.839471	-1.574769
N	2.061417	1.131686	-0.481427
C	-3.727817	0.930990	0.356991
C	-3.461747	-0.404148	-0.264781
C	-2.299171	0.410402	0.249823
C	-4.209569	2.057254	-0.521931
C	-4.297882	0.978472	1.752581
C	-3.812672	-1.679865	0.408297
C	-1.335660	0.988286	-0.701291
C	-4.916421	-2.389131	0.157041
C	0.884913	1.850724	-0.839080
C	-5.185899	-3.685972	0.856412
C	-5.963647	-1.966632	-0.827535
C	4.018862	0.449680	0.520650
C	3.586134	-0.574154	-0.217169
C	5.264009	0.454093	1.326566
C	4.283172	-1.874315	-0.366613
C	5.789173	-0.976483	1.462573
C	5.719883	-1.740843	0.140882
C	3.046937	1.564761	0.397839
C	2.309396	-0.181549	-0.859200
H	-3.554308	-0.410316	-1.347159
H	-1.864769	0.092589	1.191528
H	-3.876892	3.024819	-0.141416
H	-3.880323	1.968585	-1.554764
H	-5.301189	2.067467	-0.529716
H	-3.893456	0.199614	2.397728
H	-4.088324	1.941384	2.221441
H	-5.382212	0.854340	1.722685
H	-3.113134	-2.055241	1.149690
H	1.028963	2.903235	-0.604490
H	0.701082	1.750734	-1.906186
H	-6.122776	-3.640966	1.417375
H	-5.295995	-4.502209	0.137822
H	-4.388469	-3.952993	1.549502
H	-5.791151	-0.974574	-1.241922
H	-6.023355	-2.673314	-1.659560
H	-6.950149	-1.962837	-0.357716
H	6.005169	1.094092	0.837596
H	5.082349	0.898809	2.307510
H	3.742210	-2.639593	0.198841
H	4.264262	-2.199320	-1.409124
H	6.816198	-0.953420	1.827770
H	5.199351	-1.505142	2.216168
H	6.158842	-2.732022	0.258361
H	6.318466	-1.219183	-0.610796

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	1.423410
O1	C12	1.341272
O2	C12	1.208528
O3	C23	1.205512
O4	C24	1.206155
N5	C14	1.424462
N5	C23	1.389932
N5	C24	1.388810
C6	C7	1.496659
C6	C10	1.508277
C6	C8	1.524312
C6	C9	1.507667
C7	C8	1.509931
C7	H25	1.086346
C7	C11	1.484465
C8	H26	1.084674
C8	C12	1.472047
C9	H28	1.087662
C9	H29	1.091696
C9	H27	1.091626
C10	H31	1.091304
C10	H32	1.091821
C10	H30	1.089218
C11	C13	1.335833
C11	H33	1.086243
C13	C15	1.497843
C13	C16	1.498191
C14	H34	1.087916
C14	H35	1.087431
C15	H38	1.089756
C15	H36	1.092906
C15	H37	1.093040
C16	H39	1.088876
C16	H41	1.092671
C16	H40	1.093266
C17	C23	1.484293
C17	C19	1.483210
C17	C18	1.334116
C18	C24	1.482026
C18	C20	1.482772
C19	H43	1.092256
C19	H42	1.094536
C19	C21	1.529981
C20	C22	1.529544
C20	H45	1.092161
C20	H44	1.094545
C21	C22	1.528370
C21	H46	1.090267
C21	H47	1.093287
C22	H48	1.090377
C22	H49	1.093367

Solvation input


CPCM Dielectric	-0.03802016Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86887887	Eh
Nuclear Repulsion	2045.85225529	Eh
Electronic Energy	-3140.72113416	Eh
One Electron Energy	-5554.06263319	Eh
Two Electron Energy	2413.34149903	Eh
Potential Energy	-2184.90648770	Eh
Kinetic Energy	1090.03760883	Eh
Virial Ratio	2.00443220
Dispersion correction	-0.022389296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.66086	23.66407	1.00321
y	-13.67670	12.71055	-0.96615
z	7.80536	-6.45629	1.34908
μ [Debye]			4.92866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86887887	Eh
Final Single Point Energy	-1094.89126816
CPCM Dielectric	-0.03802016	Eh
Nuclear Repulsion	2045.85225529	Eh
Dispersion correction	-0.022389296	Eh

Report data

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