Tetramethrin_RS_CONF27_water

Title:	Tetramethrin_RS_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443757
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_RS_CONF27_water
O	1.342375	-1.526235	-0.097403
O	2.047567	-1.714638	-2.214225
O	-0.975725	-0.673151	-2.388004
O	-1.432709	-1.723391	2.004872
N	-0.987192	-1.549096	-0.253489
C	3.942983	-0.080766	0.519076
C	2.953508	0.966410	0.141107
C	3.188423	-0.231344	-0.790963
C	5.404413	0.264405	0.347097
C	3.706865	-1.001916	1.690899
C	1.695690	1.199415	0.889507
C	2.157232	-1.225547	-1.111515
C	0.725556	2.037827	0.512112
C	0.198897	-2.339363	-0.321318
C	-0.451970	2.310629	1.398064
C	0.713333	2.766557	-0.795850
C	-2.569383	0.060498	-0.722146
C	-2.708605	-0.252789	0.566587
C	-3.401897	1.044641	-1.453389
C	-3.717039	0.329187	1.484257
C	-4.665144	1.339012	-0.643782
C	-4.356590	1.558960	0.836265
C	-1.439339	-0.720196	-1.275896
C	-1.668994	-1.248091	0.922184
H	3.389477	1.868102	-0.278820
H	3.774892	-0.000113	-1.672213
H	5.569013	0.927384	-0.502823
H	5.784988	0.765609	1.239028
H	6.002461	-0.635172	0.190092
H	2.662094	-1.198385	1.911421
H	4.197204	-1.962422	1.524123
H	4.149249	-0.561403	2.586229
H	1.584795	0.693876	1.843462
H	0.171760	-3.081313	0.472381
H	0.245595	-2.852367	-1.278496
H	-0.501492	1.627011	2.245951
H	-0.408679	3.330509	1.790483
H	-1.389483	2.238214	0.843549
H	0.515241	3.831101	-0.651496
H	1.640471	2.667852	-1.357434
H	-0.095078	2.386254	-1.427924
H	-2.817903	1.958537	-1.607748
H	-3.651170	0.672565	-2.449379
H	-4.473736	-0.428454	1.710987
H	-3.254651	0.588129	2.439888
H	-5.165340	2.216856	-1.054135
H	-5.361209	0.502353	-0.749066
H	-5.269146	1.819265	1.373661
H	-3.679976	2.411674	0.939311

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	1.420865
O1	C12	1.335226
O2	C12	1.211283
O3	C23	1.205792
O4	C24	1.205800
N5	C23	1.391700
N5	C24	1.392000
N5	C14	1.426860
C6	C10	1.509118
C6	C8	1.519288
C6	C7	1.489463
C6	C9	1.511455
C7	C11	1.482059
C7	H25	1.086028
C7	C8	1.535759
C8	H26	1.083520
C8	C12	1.467838
C9	H28	1.091597
C9	H27	1.090412
C9	H29	1.091582
C10	H30	1.085715
C10	H32	1.091499
C10	H31	1.091246
C11	C13	1.336608
C11	H33	1.085310
C13	C16	1.497318
C13	C15	1.498632
C14	H34	1.086823
C14	H35	1.086988
C15	H38	1.091632
C15	H36	1.090274
C15	H37	1.093628
C16	H40	1.088441
C16	H39	1.092398
C16	H41	1.094384
C17	C19	1.482003
C17	C18	1.333553
C17	C23	1.480919
C18	C24	1.482520
C18	C20	1.482482
C19	H42	1.095482
C19	C21	1.529023
C19	H43	1.092050
C20	H45	1.092742
C20	H44	1.094540
C20	C22	1.530118
C21	C22	1.527783
C21	H46	1.090503
C21	H47	1.093430
C22	H49	1.093410
C22	H48	1.090556

Solvation input


CPCM Dielectric	-0.04289569Eh
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	-1094.86431318	Eh
Nuclear Repulsion	2242.32245615	Eh
Electronic Energy	-3337.18676933	Eh
One Electron Energy	-5946.68447933	Eh
Two Electron Energy	2609.49771000	Eh
Potential Energy	-2184.91491381	Eh
Kinetic Energy	1090.05060063	Eh
Virial Ratio	2.00441605
Dispersion correction	-0.029469164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26163	-4.60727	-1.34564
y	19.21869	-17.52179	1.69689
z	8.40503	-7.06659	1.33844
μ [Debye]			6.47117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86431318	Eh
Final Single Point Energy	-1094.89378234
CPCM Dielectric	-0.04289569	Eh
Nuclear Repulsion	2242.32245615	Eh
Dispersion correction	-0.029469164	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License