Tetramethrin_RR_CONF70_water

Title:	Tetramethrin_RR_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407983
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_CONF70_water
O	-0.250746	0.396037	1.486609
O	-1.232762	-1.618616	1.620301
O	1.642375	-1.640371	-0.097120
O	2.946186	2.052062	2.203895
N	2.050838	0.103536	1.350742
C	-2.515513	-0.531865	-1.059138
C	-3.531935	-0.580342	0.043108
C	-2.214596	0.110859	0.291104
C	-1.831069	-1.809903	-1.474756
C	-2.734249	0.426193	-2.203834
C	-4.774981	0.228178	-0.008564
C	-1.217357	-0.490019	1.191545
C	-5.984125	-0.246048	-0.321871
C	0.905742	-0.040748	2.189979
C	-7.186007	0.647810	-0.346716
C	-6.251766	-1.676550	-0.675932
C	3.467972	-0.085714	-0.457753
C	3.855331	0.991677	0.227641
C	4.113106	-0.587684	-1.695112
C	5.018837	1.846754	-0.111568
C	5.068133	0.476027	-2.240944
C	5.898720	1.121471	-1.131236
C	2.292758	-0.677131	0.226809
C	2.940999	1.171722	1.380621
H	-3.625356	-1.553288	0.517230
H	-2.222310	1.195776	0.287159
H	-0.821427	-1.616429	-1.841944
H	-1.767115	-2.543771	-0.674460
H	-2.391812	-2.270527	-2.290387
H	-3.405571	-0.016068	-2.943460
H	-3.171654	1.371415	-1.884075
H	-1.790681	0.648845	-2.705670
H	-4.679204	1.286852	0.216177
H	0.809802	-1.072703	2.518174
H	1.031356	0.594731	3.063216
H	-7.948125	0.300345	0.355543
H	-6.937584	1.677992	-0.092611
H	-7.654292	0.645674	-1.334324
H	-6.970153	-2.119914	0.018491
H	-6.703685	-1.744647	-1.668734
H	-5.358157	-2.298274	-0.676920
H	4.651184	-1.514454	-1.471364
H	3.355760	-0.851282	-2.437464
H	4.663197	2.800919	-0.514341
H	5.584935	2.092383	0.790387
H	5.723433	0.027598	-2.988402
H	4.489528	1.249766	-2.753864
H	6.615691	1.822968	-1.559266
H	6.480710	0.349552	-0.619171

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	1.344059
O1	C14	1.422313
O2	C12	1.207394
O3	C23	1.206549
O4	C24	1.205324
N5	C23	1.389673
N5	C14	1.427018
N5	C24	1.390791
C6	C9	1.508172
C6	C7	1.500137
C6	C10	1.508658
C6	C8	1.525385
C7	H25	1.086344
C7	C8	1.508192
C7	C11	1.483758
C8	C12	1.471847
C8	H26	1.084952
C9	H28	1.087716
C9	H29	1.091724
C9	H27	1.091621
C10	H30	1.092389
C10	H31	1.089502
C10	H32	1.091666
C11	H33	1.086495
C11	C13	1.336069
C13	C16	1.497774
C13	C15	1.498039
C14	H34	1.087128
C14	H35	1.087270
C15	H37	1.089751
C15	H38	1.093007
C15	H36	1.093034
C16	H40	1.092943
C16	H41	1.088613
C16	H39	1.093103
C17	C23	1.483080
C17	C19	1.482980
C17	C18	1.334385
C18	C20	1.483228
C18	C24	1.482492
C19	H42	1.094757
C19	H43	1.092769
C19	C21	1.530193
C20	H45	1.092851
C20	H44	1.095051
C20	C22	1.529690
C21	C22	1.529027
C21	H47	1.093866
C21	H46	1.090505
C22	H48	1.090576
C22	H49	1.093975

Solvation input


CPCM Dielectric	-0.03848288Eh
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	-1094.86904141	Eh
Nuclear Repulsion	2075.05840552	Eh
Electronic Energy	-3169.92744693	Eh
One Electron Energy	-5612.56608385	Eh
Two Electron Energy	2442.63863692	Eh
Potential Energy	-2184.89185082	Eh
Kinetic Energy	1090.02280942	Eh
Virial Ratio	2.00444599
Dispersion correction	-0.023298284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.61982	21.64315	1.02333
y	-0.77648	1.72193	0.94545
z	-19.84379	18.09723	-1.74656
μ [Debye]			5.67884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86904141	Eh
Final Single Point Energy	-1094.89233969
CPCM Dielectric	-0.03848288	Eh
Nuclear Repulsion	2075.05840552	Eh
Dispersion correction	-0.023298284	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License