Tetramethrin_1R_CONF115_water

Title:	Tetramethrin_1R_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404133
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_1R_CONF115_water
O	0.254683	1.695922	0.022365
O	1.385981	1.103452	1.869982
O	-2.997783	2.530129	-1.198532
O	-1.464868	-0.491910	1.827060
N	-1.997785	1.300800	0.479911
C	3.745255	1.120771	-0.252305
C	3.400784	-0.271260	0.181603
C	2.297858	0.653641	-0.294728
C	4.199583	2.105758	0.796464
C	4.396012	1.353302	-1.594333
C	3.734938	-1.465911	-0.617184
C	1.300671	1.150642	0.666105
C	4.219836	-2.622257	-0.151959
C	-0.876125	2.135053	0.764565
C	4.519906	-3.757473	-1.084609
C	4.517066	-2.912205	1.287189
C	-3.793743	0.327642	-0.586868
C	-3.342169	-0.562704	0.297913
C	-4.959262	0.126883	-1.480860
C	-3.934954	-1.900176	0.540511
C	-5.338692	-1.354813	-1.497502
C	-5.324039	-1.963890	-0.096365
C	-2.930836	1.531930	-0.526007
C	-2.165061	0.017012	0.987222
H	3.421012	-0.407273	1.257373
H	1.911708	0.475542	-1.292208
H	3.897868	3.122290	0.536693
H	5.289327	2.094123	0.857439
H	3.818397	1.883251	1.790812
H	4.012385	0.696946	-2.374050
H	5.474382	1.197490	-1.526824
H	4.231392	2.381555	-1.921170
H	3.564016	-1.387416	-1.686918
H	-1.103646	3.149193	0.446168
H	-0.680015	2.139919	1.833814
H	4.299157	-3.508894	-2.122416
H	3.942043	-4.646364	-0.818716
H	5.572539	-4.045832	-1.023055
H	5.576883	-3.146071	1.417497
H	3.965529	-3.794474	1.621403
H	4.275793	-2.094429	1.963020
H	-5.794634	0.736658	-1.122548
H	-4.733888	0.485003	-2.487850
H	-3.278183	-2.665950	0.115731
H	-3.985757	-2.106422	1.611890
H	-6.325506	-1.472898	-1.946246
H	-4.636172	-1.897899	-2.135620
H	-5.659107	-3.000906	-0.135853
H	-6.034968	-1.428100	0.538635

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	1.422119
O1	C12	1.343809
O2	C12	1.207818
O3	C23	1.205476
O4	C24	1.206068
N5	C14	1.426579
N5	C23	1.391358
N5	C24	1.390488
C6	C7	1.498228
C6	C8	1.521502
C6	C9	1.508817
C6	C10	1.509501
C7	C8	1.516172
C7	H25	1.084523
C7	C11	1.475436
C8	H26	1.084342
C8	C12	1.471255
C9	H27	1.091719
C9	H28	1.091511
C9	H29	1.087906
C10	H32	1.091433
C10	H31	1.091658
C10	H30	1.089005
C11	C13	1.337422
C11	H33	1.086143
C13	C16	1.497853
C13	C15	1.499531
C14	H35	1.087095
C14	H34	1.087025
C15	H36	1.089755
C15	H38	1.093150
C15	H37	1.093047
C16	H41	1.087988
C16	H39	1.093108
C16	H40	1.092836
C17	C19	1.482552
C17	C23	1.482775
C17	C18	1.333969
C18	C20	1.482929
C18	C24	1.482161
C19	H42	1.094559
C19	H43	1.092278
C19	C21	1.529597
C20	H45	1.092232
C20	C22	1.529453
C20	H44	1.094621
C21	C22	1.527866
C21	H46	1.090466
C21	H47	1.093468
C22	H48	1.090519
C22	H49	1.093488

Solvation input


CPCM Dielectric	-0.04056425Eh
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	-1094.87035167	Eh
Nuclear Repulsion	2064.59205771	Eh
Electronic Energy	-3159.46240938	Eh
One Electron Energy	-5591.68912102	Eh
Two Electron Energy	2432.22671164	Eh
Potential Energy	-2184.90682987	Eh
Kinetic Energy	1090.03647820	Eh
Virial Ratio	2.00443460
Dispersion correction	-0.021997707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22878	-21.17838	-0.94960
y	-16.28883	15.25230	-1.03653
z	-6.75343	5.42095	-1.33248
μ [Debye]			4.92325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87035167	Eh
Final Single Point Energy	-1094.89234938
CPCM Dielectric	-0.04056425	Eh
Nuclear Repulsion	2064.59205771	Eh
Dispersion correction	-0.021997707	Eh

Report data

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