Tetramethrin_RR_CONF89_water

Title:	Tetramethrin_RR_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407972
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_CONF89_water
O	-0.427269	1.810030	1.097821
O	-0.568721	1.330367	-1.082764
O	1.807790	0.184823	2.482284
O	2.403602	2.201556	-1.549044
N	1.860525	1.482443	0.579421
C	-3.594015	0.848413	-0.430448
C	-2.898332	-0.473652	-0.357100
C	-2.336736	0.703356	0.412856
C	-3.576730	1.607135	-1.733962
C	-4.871542	1.039738	0.348504
C	-3.452157	-1.619785	0.405579
C	-1.047573	1.294003	0.026051
C	-4.078588	-2.669217	-0.132766
C	0.841816	2.422231	0.927848
C	-4.594201	-3.786542	0.722048
C	-4.325432	-2.825798	-1.601083
C	3.206960	-0.387640	0.588514
C	3.376118	0.205465	-0.593573
C	3.901530	-1.621101	1.030760
C	4.278465	-0.272458	-1.668066
C	5.079350	-1.904445	0.096748
C	4.704311	-1.711002	-1.371695
C	2.228589	0.403596	1.373144
C	2.514275	1.411146	-0.646225
H	-2.339843	-0.728891	-1.253267
H	-2.513088	0.687731	1.482687
H	-4.485977	1.378466	-2.292397
H	-3.560014	2.685257	-1.565979
H	-2.734327	1.350910	-2.371629
H	-5.058916	2.099887	0.522774
H	-5.719352	0.641517	-0.210860
H	-4.852431	0.543391	1.317354
H	-3.337096	-1.587852	1.485209
H	1.061220	2.875508	1.890925
H	0.814395	3.206057	0.171766
H	-4.382184	-3.627470	1.779061
H	-5.675085	-3.900240	0.606750
H	-4.150731	-4.741447	0.428540
H	-3.865269	-3.742826	-1.977371
H	-5.396449	-2.917106	-1.798358
H	-3.950186	-1.993422	-2.194022
H	4.238853	-1.519713	2.064605
H	3.191742	-2.454187	1.024366
H	3.784940	-0.202672	-2.639975
H	5.150441	0.386791	-1.724497
H	5.906600	-1.235882	0.349475
H	5.437292	-2.921287	0.259956
H	3.885036	-2.388087	-1.628316
H	5.545544	-1.980795	-2.010892

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	1.341548
O1	C14	1.419245
O2	C12	1.208343
O3	C23	1.206286
O4	C24	1.205022
N5	C23	1.389021
N5	C14	1.429115
N5	C24	1.390928
C6	C7	1.495731
C6	C9	1.508346
C6	C8	1.520840
C6	C10	1.508458
C7	C8	1.514454
C7	C11	1.483921
C7	H25	1.086357
C8	C12	1.469838
C8	H26	1.084381
C9	H28	1.091258
C9	H29	1.087158
C9	H27	1.091270
C10	H31	1.090986
C10	H32	1.088759
C10	H30	1.090594
C11	H33	1.086213
C11	C13	1.335492
C13	C16	1.497132
C13	C15	1.498325
C14	H35	1.089401
C14	H34	1.086791
C15	H36	1.089739
C15	H37	1.092946
C15	H38	1.093003
C16	H41	1.088685
C16	H40	1.092855
C16	H39	1.092833
C17	C19	1.483049
C17	C23	1.482872
C17	C18	1.333311
C18	C24	1.482974
C18	C20	1.482287
C19	H42	1.092200
C19	H43	1.094473
C19	C21	1.529680
C20	C22	1.529245
C20	H44	1.092266
C20	H45	1.094594
C21	H47	1.090288
C21	C22	1.527874
C21	H46	1.093247
C22	H49	1.090428
C22	H48	1.093394

Solvation input


CPCM Dielectric	-0.03995847Eh
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	-1094.86851884	Eh
Nuclear Repulsion	2098.68123647	Eh
Electronic Energy	-3193.54975532	Eh
One Electron Energy	-5660.16496534	Eh
Two Electron Energy	2466.61521002	Eh
Potential Energy	-2184.92735246	Eh
Kinetic Energy	1090.05883362	Eh
Virial Ratio	2.00441232
Dispersion correction	-0.023109858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.42101	21.63880	0.21779
y	-18.81292	17.54174	-1.27117
z	-6.59616	6.86173	0.26558
μ [Debye]			3.34692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86851884	Eh
Final Single Point Energy	-1094.8916287
CPCM Dielectric	-0.03995847	Eh
Nuclear Repulsion	2098.68123647	Eh
Dispersion correction	-0.023109858	Eh

Report data

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