Tetramethrin_1R_CONF65_water

Title:	Tetramethrin_1R_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404077
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_CONF65_water
O	0.470784	1.618661	-1.240374
O	0.608893	1.393332	0.980624
O	-2.374644	2.147834	1.356006
O	-1.793666	-0.093581	-2.557962
N	-1.821416	1.297896	-0.722169
C	3.670004	1.098915	0.376729
C	3.089278	-0.270903	0.543780
C	2.432239	0.705608	-0.416415
C	3.571901	2.064962	1.531364
C	4.932377	1.281272	-0.430752
C	3.741509	-1.475594	-0.008094
C	1.104487	1.259251	-0.113433
C	4.028944	-2.599934	0.656173
C	-0.812098	2.219736	-1.137563
C	4.711722	-3.742583	-0.034204
C	3.729990	-2.839720	2.104201
C	-3.366550	0.112477	0.508284
C	-3.199176	-0.547430	-0.638256
C	-4.293789	-0.285267	1.594979
C	-3.892758	-1.804798	-1.008558
C	-5.256776	-1.355932	1.077919
C	-4.539497	-2.411480	0.237447
C	-2.485580	1.306399	0.500527
C	-2.208764	0.186974	-1.460726
H	2.548055	-0.407565	1.474102
H	2.610873	0.524167	-1.470329
H	4.486243	2.008153	2.125121
H	2.740183	1.854991	2.199191
H	3.475120	3.093536	1.178153
H	5.808735	1.054049	0.179402
H	5.022580	2.316633	-0.764152
H	4.970011	0.647514	-1.315634
H	4.019591	-1.425424	-1.056964
H	-1.027996	2.584783	-2.138319
H	-0.805782	3.066715	-0.452484
H	4.104407	-4.650018	0.014883
H	5.661063	-3.981517	0.452145
H	4.915245	-3.528987	-1.083313
H	3.119728	-3.737875	2.226929
H	3.211977	-2.015857	2.590788
H	4.654850	-3.020983	2.657837
H	-3.713929	-0.661496	2.443638
H	-4.840034	0.584927	1.966092
H	-4.647411	-1.589813	-1.771654
H	-3.190651	-2.505321	-1.466367
H	-5.762657	-1.828055	1.920718
H	-6.032872	-0.879941	0.472339
H	-5.239438	-3.193452	-0.058844
H	-3.767342	-2.893100	0.843820

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	1.341921
O1	C14	1.420439
O2	C12	1.208533
O3	C23	1.205058
O4	C24	1.206211
N5	C24	1.389119
N5	C14	1.428658
N5	C23	1.391464
C6	C7	1.497181
C6	C9	1.508659
C6	C10	1.509591
C6	C8	1.521785
C7	C8	1.518963
C7	C11	1.476906
C7	H25	1.084941
C8	C12	1.470117
C8	H26	1.084235
C9	H27	1.091694
C9	H29	1.091828
C9	H28	1.087123
C10	H30	1.091752
C10	H31	1.091451
C10	H32	1.089074
C11	C13	1.337165
C11	H33	1.086266
C13	C16	1.497884
C13	C15	1.499484
C14	H35	1.089379
C14	H34	1.086915
C15	H38	1.089805
C15	H37	1.093103
C15	H36	1.093014
C16	H40	1.088051
C16	H41	1.093039
C16	H39	1.092778
C17	C23	1.483785
C17	C19	1.482862
C17	C18	1.333434
C18	C20	1.482954
C18	C24	1.482134
C19	H42	1.094536
C19	C21	1.530039
C19	H43	1.092404
C20	H45	1.092372
C20	C22	1.529334
C20	H44	1.094548
C21	H47	1.093444
C21	H46	1.090470
C21	C22	1.528092
C22	H48	1.090498
C22	H49	1.093558

Solvation input


CPCM Dielectric	-0.04087123Eh
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	-1094.87008851	Eh
Nuclear Repulsion	2092.33460465	Eh
Electronic Energy	-3187.20469316	Eh
One Electron Energy	-5647.46738434	Eh
Two Electron Energy	2460.26269118	Eh
Potential Energy	-2184.90557302	Eh
Kinetic Energy	1090.03548451	Eh
Virial Ratio	2.00443527
Dispersion correction	-0.022515664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.37994	-20.67266	-0.29272
y	-17.01565	15.78863	-1.22702
z	8.71963	-8.91152	-0.19189
μ [Debye]			3.24325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87008851	Eh
Final Single Point Energy	-1094.89260418
CPCM Dielectric	-0.04087123	Eh
Nuclear Repulsion	2092.33460465	Eh
Dispersion correction	-0.022515664	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License