Tetramethrin_RS_CONF110_water

Title:	Tetramethrin_RS_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443768
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_CONF110_water
O	1.102271	-1.715238	-0.962723
O	1.924018	-1.482758	1.110855
O	-1.839727	-1.793619	-2.622309
O	-1.022820	-0.904435	1.761637
N	-1.175728	-1.667373	-0.416174
C	4.224576	0.153495	-0.165855
C	3.097876	1.112913	-0.015931
C	2.866730	-0.240907	-0.709730
C	5.246376	0.468058	-1.234445
C	4.832275	-0.533948	1.031606
C	2.466189	1.428532	1.288066
C	1.962109	-1.194941	-0.060151
C	1.242063	1.949039	1.411692
C	-0.000926	-2.478434	-0.501264
C	0.670396	2.305271	2.748714
C	0.359276	2.232380	0.232741
C	-2.935914	-0.316750	-1.050803
C	-2.689614	-0.053373	0.233178
C	-4.003623	0.314972	-1.862697
C	-3.450643	0.906035	1.068907
C	-4.544041	1.541548	-1.126125
C	-4.757711	1.267666	0.362216
C	-1.960031	-1.329302	-1.516115
C	-1.543346	-0.882821	0.674160
H	3.087579	1.930707	-0.731134
H	2.758431	-0.194084	-1.786623
H	5.732608	-0.441884	-1.590584
H	4.796996	0.965641	-2.094679
H	6.021558	1.126236	-0.838107
H	4.142644	-0.692004	1.855003
H	5.239679	-1.505631	0.747617
H	5.659995	0.068578	1.409679
H	3.050728	1.251137	2.185416
H	0.191663	-2.942703	0.462981
H	-0.165649	-3.261968	-1.235621
H	-0.258421	1.758849	2.931844
H	1.359316	2.086252	3.564181
H	0.416096	3.367400	2.796247
H	-0.689398	2.063285	0.481117
H	0.437290	3.281069	-0.067902
H	0.601206	1.623233	-0.637567
H	-3.620435	0.587650	-2.848692
H	-4.799960	-0.414962	-2.039406
H	-3.640400	0.484652	2.058399
H	-2.839986	1.799989	1.233701
H	-3.839207	2.369352	-1.243628
H	-5.479975	1.858741	-1.587001
H	-5.468633	0.445288	0.480006
H	-5.203415	2.139391	0.842359

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	1.350802
O1	C14	1.418611
O2	C12	1.206460
O3	C23	1.205707
O4	C24	1.205828
N5	C14	1.430112
N5	C24	1.392657
N5	C23	1.392585
C6	C9	1.511592
C6	C8	1.514958
C6	C10	1.508572
C6	C7	1.487418
C7	C11	1.482920
C7	H25	1.086466
C7	C8	1.538705
C8	C12	1.466449
C8	H26	1.083337
C9	H28	1.090657
C9	H27	1.091444
C9	H29	1.091416
C10	H32	1.091374
C10	H31	1.091236
C10	H30	1.085613
C11	C13	1.335925
C11	H33	1.085538
C13	C16	1.499840
C13	C15	1.497108
C14	H34	1.087384
C14	H35	1.086434
C15	H38	1.093182
C15	H37	1.089755
C15	H36	1.093076
C16	H40	1.093719
C16	H41	1.089507
C16	H39	1.090872
C17	C23	1.481258
C17	C19	1.482649
C17	C18	1.333656
C18	C24	1.482019
C18	C20	1.482590
C19	H43	1.094615
C19	C21	1.529405
C19	H42	1.092416
C20	H45	1.095086
C20	H44	1.092092
C20	C22	1.529253
C21	H46	1.093553
C21	H47	1.090408
C21	C22	1.528341
C22	H48	1.093430
C22	H49	1.090456

Solvation input


CPCM Dielectric	-0.04374828Eh
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	-1094.86643507	Eh
Nuclear Repulsion	2203.96559964	Eh
Electronic Energy	-3298.83203471	Eh
One Electron Energy	-5870.72519595	Eh
Two Electron Energy	2571.89316124	Eh
Potential Energy	-2184.91342232	Eh
Kinetic Energy	1090.04698725	Eh
Virial Ratio	2.00442132
Dispersion correction	-0.027519288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54788	-7.81245	-1.26457
y	19.70737	-18.07841	1.62896
z	4.28883	-5.19148	-0.90265
μ [Debye]			5.72183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86643507	Eh
Final Single Point Energy	-1094.89395436
CPCM Dielectric	-0.04374828	Eh
Nuclear Repulsion	2203.96559964	Eh
Dispersion correction	-0.027519288	Eh

Report data

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