Tetramethrin_1R_CONF89_water

Title:	Tetramethrin_1R_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404066
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_CONF89_water
O	0.318402	1.272495	0.038950
O	1.496461	0.924831	-1.839102
O	-2.926159	2.779855	1.085989
O	-1.572735	-0.675690	-1.532748
N	-1.962434	1.276510	-0.376670
C	2.560186	-1.492072	-0.125562
C	3.605549	-0.424081	-0.237630
C	2.210582	-0.051671	0.221986
C	2.032123	-2.124218	-1.389831
C	2.599494	-2.454732	1.035823
C	4.725612	-0.309456	0.718202
C	1.340228	0.745881	-0.654756
C	6.021209	-0.175958	0.415444
C	-0.728012	1.933717	-0.660828
C	7.051917	-0.070641	1.499092
C	6.577209	-0.125615	-0.974631
C	-3.968996	0.656486	0.566816
C	-3.570135	-0.362260	-0.196566
C	-5.239818	0.702705	1.329961
C	-4.312247	-1.631855	-0.383000
C	-6.163462	-0.414730	0.842065
C	-5.414886	-1.734836	0.672144
C	-2.938717	1.722380	0.506953
C	-2.267182	-0.007102	-0.806736
H	3.825366	-0.131286	-1.258567
H	2.082899	0.137228	1.282154
H	2.587050	-3.041855	-1.593980
H	2.130916	-1.487291	-2.265676
H	0.979833	-2.395751	-1.283312
H	2.891827	-1.981526	1.972060
H	3.306354	-3.262091	0.834399
H	1.617660	-2.906283	1.188141
H	4.457062	-0.339350	1.770256
H	-0.546263	1.941956	-1.732930
H	-0.787945	2.960222	-0.306496
H	7.611005	0.865149	1.417378
H	7.787473	-0.875457	1.420488
H	6.610491	-0.113837	2.494546
H	7.271581	-0.954077	-1.136266
H	7.153716	0.790503	-1.124713
H	5.821684	-0.173965	-1.756025
H	-5.026179	0.590666	2.397596
H	-5.714724	1.680018	1.218064
H	-4.735798	-1.657942	-1.391946
H	-3.629868	-2.482720	-0.320502
H	-6.988923	-0.537990	1.543860
H	-6.605328	-0.123260	-0.114687
H	-6.109733	-2.528852	0.396831
H	-4.970939	-2.023440	1.628775

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	1.342639
O1	C14	1.421930
O2	C12	1.207935
O3	C23	1.205692
O4	C24	1.206797
N5	C24	1.387619
N5	C23	1.390222
N5	C14	1.427047
C6	C9	1.508919
C6	C7	1.498649
C6	C10	1.508998
C6	C8	1.522422
C7	C11	1.476921
C7	C8	1.515213
C7	H25	1.084602
C8	C12	1.470470
C8	H26	1.084409
C9	H27	1.091640
C9	H28	1.087447
C9	H29	1.091966
C10	H31	1.091811
C10	H30	1.089001
C10	H32	1.091374
C11	C13	1.337182
C11	H33	1.086200
C13	C15	1.499248
C13	C16	1.497992
C14	H34	1.087430
C14	H35	1.087592
C15	H38	1.089794
C15	H36	1.093142
C15	H37	1.093138
C16	H41	1.087995
C16	H40	1.092775
C16	H39	1.092990
C17	C23	1.483640
C17	C19	1.483076
C17	C18	1.334049
C18	C24	1.481935
C18	C20	1.482349
C19	H42	1.094550
C19	H43	1.092336
C19	C21	1.529648
C20	H44	1.094554
C20	H45	1.092483
C20	C22	1.529623
C21	H47	1.093423
C21	H46	1.090456
C21	C22	1.527062
C22	H48	1.090445
C22	H49	1.093400

Solvation input


CPCM Dielectric	-0.03809192Eh
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	-1094.86974119	Eh
Nuclear Repulsion	2063.34792388	Eh
Electronic Energy	-3158.21766507	Eh
One Electron Energy	-5589.13934358	Eh
Two Electron Energy	2430.92167850	Eh
Potential Energy	-2184.91268962	Eh
Kinetic Energy	1090.04294842	Eh
Virial Ratio	2.00442808
Dispersion correction	-0.022520951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65142	-20.91385	-1.26243
y	-16.93737	15.74960	-1.18777
z	5.43787	-4.22730	1.21057
μ [Debye]			5.37396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86974119	Eh
Final Single Point Energy	-1094.89226214
CPCM Dielectric	-0.03809192	Eh
Nuclear Repulsion	2063.34792388	Eh
Dispersion correction	-0.022520951	Eh

Report data

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