Tetramethrin_RS_CONF7_water

Title:	Tetramethrin_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406528
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_CONF7_water
O	1.209892	-1.818480	-1.082904
O	1.298135	-1.260695	1.079007
O	-1.149390	-0.611158	-2.686794
O	-1.586881	-2.119736	1.580448
N	-1.103331	-1.652101	-0.632255
C	4.073281	-0.035807	0.495794
C	3.108098	1.006878	0.055925
C	2.955707	-0.439671	-0.446616
C	5.439367	-0.012601	-0.151064
C	4.123743	-0.512815	1.926368
C	2.096315	1.611652	0.955672
C	1.771509	-1.196532	-0.030424
C	0.999673	2.246995	0.533060
C	0.000509	-2.530117	-0.871759
C	0.027893	2.853202	1.497040
C	0.638324	2.396092	-0.911347
C	-2.559006	0.122854	-0.857349
C	-2.672074	-0.314531	0.397287
C	-3.329114	1.247377	-1.441786
C	-3.579192	0.255442	1.422180
C	-4.500690	1.595171	-0.522088
C	-4.086670	1.618391	0.948254
C	-1.542699	-0.705513	-1.550266
C	-1.747341	-1.458677	0.586114
H	3.467269	1.663856	-0.731031
H	3.245666	-0.601328	-1.477799
H	5.392680	0.311107	-1.191489
H	6.101429	0.672667	0.381293
H	5.897216	-1.003048	-0.128862
H	4.846238	0.091057	2.478352
H	3.178053	-0.451839	2.455568
H	4.464288	-1.548491	1.970883
H	2.270988	1.542162	2.024702
H	0.078896	-3.232655	-0.043190
H	-0.159124	-3.091280	-1.788556
H	-0.970363	2.427546	1.360119
H	0.322916	2.695943	2.534072
H	-0.071495	3.928784	1.331549
H	0.547081	3.451350	-1.178679
H	1.356102	1.939979	-1.589121
H	-0.338061	1.950039	-1.109843
H	-2.664607	2.108776	-1.565560
H	-3.680711	0.990718	-2.443467
H	-4.413779	-0.433187	1.587661
H	-3.063279	0.341975	2.381080
H	-4.913666	2.562577	-0.809090
H	-5.297700	0.859778	-0.661803
H	-4.927275	1.930517	1.568847
H	-3.297954	2.362946	1.089823

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	1.345343
O1	C14	1.419020
O2	C12	1.207906
O3	C23	1.206354
O4	C24	1.204760
N5	C14	1.430642
N5	C23	1.389898
N5	C24	1.391612
C6	C10	1.508849
C6	C9	1.511673
C6	C8	1.516646
C6	C7	1.487365
C7	C11	1.482903
C7	H25	1.086243
C7	C8	1.538920
C8	C12	1.465735
C8	H26	1.083304
C9	H29	1.091377
C9	H27	1.090619
C9	H28	1.091477
C10	H30	1.091488
C10	H32	1.091136
C10	H31	1.085403
C11	H33	1.085433
C11	C13	1.335996
C13	C15	1.497031
C13	C16	1.496367
C14	H35	1.086694
C14	H34	1.089142
C15	H37	1.089589
C15	H38	1.092768
C15	H36	1.093821
C16	H40	1.087484
C16	H39	1.092411
C16	H41	1.091646
C17	C18	1.333492
C17	C23	1.482972
C17	C19	1.482965
C18	C24	1.483191
C18	C20	1.482612
C19	C21	1.529508
C19	H42	1.094942
C19	H43	1.092181
C20	H45	1.092311
C20	H44	1.094591
C20	C22	1.529631
C21	H47	1.093411
C21	C22	1.527697
C21	H46	1.090318
C22	H49	1.093836
C22	H48	1.090493

Solvation input


CPCM Dielectric	-0.04280756Eh
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	-1094.86675903	Eh
Nuclear Repulsion	2234.29477947	Eh
Electronic Energy	-3329.16153850	Eh
One Electron Energy	-5931.35969242	Eh
Two Electron Energy	2602.19815392	Eh
Potential Energy	-2184.92614067	Eh
Kinetic Energy	1090.05938163	Eh
Virial Ratio	2.00441020
Dispersion correction	-0.028338110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69641	-7.37884	-0.68243
y	20.14663	-18.69351	1.45313
z	5.72046	-6.35516	-0.63470
μ [Debye]			4.38792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86675903	Eh
Final Single Point Energy	-1094.89509714
CPCM Dielectric	-0.04280756	Eh
Nuclear Repulsion	2234.29477947	Eh
Dispersion correction	-0.028338110	Eh

Report data

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