Tetramethrin_RR_CONF198_water

Title:	Tetramethrin_RR_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406771
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_CONF198_water
O	-0.394419	0.482809	-0.522412
O	-1.875060	1.060450	-2.089302
O	2.486327	2.435972	-0.308845
O	1.863188	-2.030773	-0.867011
N	1.873638	0.275405	-0.833545
C	-3.730525	1.560136	0.435838
C	-4.061228	0.264338	-0.211869
C	-2.613459	0.566094	0.137910
C	-3.864504	2.831028	-0.365080
C	-4.031084	1.747836	1.902970
C	-4.762635	-0.845444	0.480382
C	-1.637078	0.743060	-0.944592
C	-4.526094	-2.133846	0.220426
C	0.645317	0.532947	-1.498066
C	-5.255164	-3.230586	0.930626
C	-3.489153	-2.569592	-0.774228
C	3.817154	0.531757	0.375725
C	3.636896	-0.779100	0.207247
C	4.960988	1.152677	1.085697
C	4.561450	-1.835328	0.684456
C	5.714150	0.082306	1.877781
C	5.899155	-1.203835	1.074486
C	2.688830	1.248476	-0.265050
C	2.376920	-0.988711	-0.545478
H	-4.265667	0.339580	-1.278131
H	-2.219972	0.058320	1.010908
H	-3.734159	2.679865	-1.434193
H	-4.862089	3.248663	-0.217081
H	-3.143754	3.581864	-0.037003
H	-5.067092	2.060874	2.046387
H	-3.874462	0.837891	2.482038
H	-3.390943	2.523352	2.327180
H	-5.512171	-0.581925	1.221163
H	0.694535	1.513494	-1.969509
H	0.482674	-0.221935	-2.266800
H	-5.818279	-3.846677	0.225159
H	-4.554565	-3.902683	1.432975
H	-5.950858	-2.847358	1.676917
H	-2.505266	-2.647052	-0.302618
H	-3.721846	-3.554356	-1.181269
H	-3.389190	-1.878290	-1.611283
H	5.620418	1.630866	0.354644
H	4.611988	1.951630	1.743852
H	4.111368	-2.351055	1.538424
H	4.699760	-2.595250	-0.087866
H	6.685106	0.473718	2.182914
H	5.162838	-0.140493	2.795268
H	6.485293	-1.921104	1.649858
H	6.471303	-0.986277	0.168452

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	C14	1.426697
O1	C12	1.337972
O2	C12	1.211500
O3	C23	1.205434
O4	C24	1.205486
N5	C23	1.390896
N5	C14	1.420102
N5	C24	1.390778
C6	C7	1.485928
C6	C8	1.524702
C6	C10	1.509319
C6	C9	1.508173
C7	C8	1.519683
C7	H25	1.088288
C7	C11	1.484183
C8	H26	1.083878
C8	C12	1.468485
C9	H29	1.091270
C9	H27	1.087586
C9	H28	1.091558
C10	H31	1.089885
C10	H30	1.091730
C10	H32	1.091403
C11	H33	1.086279
C11	C13	1.335481
C13	C16	1.501485
C13	C15	1.496251
C14	H34	1.089107
C14	H35	1.089611
C15	H37	1.093118
C15	H38	1.089864
C15	H36	1.092863
C16	H41	1.090207
C16	H39	1.093823
C16	H40	1.090683
C17	C23	1.482361
C17	C19	1.482551
C17	C18	1.333876
C18	C20	1.482615
C18	C24	1.482589
C19	H42	1.094510
C19	H43	1.092380
C19	C21	1.529818
C20	H44	1.094445
C20	C22	1.529824
C20	H45	1.092288
C21	C22	1.527635
C21	H47	1.093328
C21	H46	1.090443
C22	H48	1.090452
C22	H49	1.093427

Solvation input


CPCM Dielectric	-0.03583593Eh
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	-1094.86913164	Eh
Nuclear Repulsion	2059.28329036	Eh
Electronic Energy	-3154.15242200	Eh
One Electron Energy	-5580.68705342	Eh
Two Electron Energy	2426.53463142	Eh
Potential Energy	-2184.90840458	Eh
Kinetic Energy	1090.03927294	Eh
Virial Ratio	2.00443090
Dispersion correction	-0.022627092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.77469	17.26356	1.48888
y	-6.17084	5.42094	-0.74990
z	11.77646	-10.08676	1.68970
μ [Debye]			6.03333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86913164	Eh
Final Single Point Energy	-1094.89175873
CPCM Dielectric	-0.03583593	Eh
Nuclear Repulsion	2059.28329036	Eh
Dispersion correction	-0.022627092	Eh

Report data

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