Tetramethrin_RS_CONF53_water

Title:	Tetramethrin_RS_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403644
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_CONF53_water
O	1.172889	-1.159992	-0.496879
O	2.701493	-2.124626	-1.798368
O	-1.447785	-0.167866	-2.490418
O	-1.127676	-2.050272	1.623540
N	-1.088878	-1.444831	-0.602302
C	3.634189	-0.228846	1.119207
C	3.037539	0.917866	0.381645
C	3.382660	-0.363540	-0.378132
C	5.090601	-0.129593	1.506061
C	2.822040	-1.018687	2.116478
C	1.655225	1.404955	0.607057
C	2.408220	-1.298611	-0.959531
C	1.001786	2.183024	-0.258670
C	0.152363	-2.033641	-0.970786
C	-0.374620	2.699867	0.022352
C	1.597406	2.556189	-1.586749
C	-2.785133	0.113696	-0.493813
C	-2.685441	-0.433404	0.719057
C	-3.759722	1.161956	-0.879372
C	-3.538295	-0.090549	1.882217
C	-4.351975	1.786889	0.384033
C	-4.743992	0.724954	1.410360
C	-1.731849	-0.466754	-1.357973
C	-1.570049	-1.407721	0.704147
H	3.742055	1.708158	0.131718
H	4.278491	-0.313139	-0.985972
H	5.668610	0.433886	0.772910
H	5.194926	0.372668	2.469763
H	5.539549	-1.120194	1.597973
H	3.183540	-2.047251	2.171445
H	2.940356	-0.579473	3.108831
H	1.756291	-1.053671	1.905492
H	1.169628	1.132093	1.539086
H	0.250254	-3.016122	-0.510450
H	0.187229	-2.144043	-2.053190
H	-0.379291	3.792431	0.070829
H	-1.062317	2.431609	-0.783625
H	-0.777735	2.317716	0.960272
H	2.618935	2.928518	-1.493433
H	1.637749	1.690708	-2.253648
H	1.011147	3.324574	-2.089802
H	-3.278953	1.918428	-1.504026
H	-4.546149	0.714838	-1.495922
H	-3.857894	-0.996074	2.402567
H	-2.942606	0.477925	2.603548
H	-3.616562	2.466645	0.825048
H	-5.220516	2.391389	0.120616
H	-5.481313	0.050832	0.965941
H	-5.225289	1.192879	2.269707

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	1.326388
O1	C14	1.424543
O2	C12	1.213242
O3	C23	1.205180
O4	C24	1.205757
N5	C14	1.422377
N5	C23	1.393228
N5	C24	1.392735
C6	C9	1.510180
C6	C10	1.509299
C6	C8	1.524281
C6	C7	1.488267
C7	H25	1.087827
C7	C11	1.482855
C7	C8	1.529173
C8	H26	1.083754
C8	C12	1.470345
C9	H27	1.090465
C9	H28	1.091729
C9	H29	1.091463
C10	H31	1.091637
C10	H32	1.086996
C10	H30	1.091626
C11	H33	1.085788
C11	C13	1.334862
C13	C16	1.502601
C13	C15	1.496861
C14	H35	1.088578
C14	H34	1.089386
C15	H37	1.092927
C15	H36	1.093649
C15	H38	1.090062
C16	H39	1.091265
C16	H40	1.093361
C16	H41	1.089577
C17	C18	1.334283
C17	C23	1.480913
C17	C19	1.482339
C18	C20	1.482515
C18	C24	1.481086
C19	H43	1.094767
C19	H42	1.092511
C19	C21	1.528888
C20	H45	1.094681
C20	H44	1.092192
C20	C22	1.530163
C21	H47	1.090492
C21	H46	1.094255
C21	C22	1.527982
C22	H49	1.090448
C22	H48	1.093431

Solvation input


CPCM Dielectric	-0.03847811Eh
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	-1094.86370690	Eh
Nuclear Repulsion	2229.73366120	Eh
Electronic Energy	-3324.59736810	Eh
One Electron Energy	-5921.25378986	Eh
Two Electron Energy	2596.65642176	Eh
Potential Energy	-2184.91794030	Eh
Kinetic Energy	1090.05423341	Eh
Virial Ratio	2.00441214
Dispersion correction	-0.029015370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68585	-4.42160	-1.73575
y	18.07869	-16.28198	1.79671
z	10.06965	-8.67589	1.39375
μ [Debye]			7.27130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8637069	Eh
Final Single Point Energy	-1094.89272227
CPCM Dielectric	-0.03847811	Eh
Nuclear Repulsion	2229.7336612	Eh
Dispersion correction	-0.029015370	Eh

Report data

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