Tetramethrin_RS_CONF91_water

Title:	Tetramethrin_RS_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414590
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_CONF91_water
O	1.087018	-1.657753	-0.972839
O	1.895599	-1.541013	1.117609
O	-1.806711	-1.688102	-2.742826
O	-1.090531	-0.859892	1.668364
N	-1.207849	-1.604544	-0.515968
C	4.214476	0.157192	-0.078313
C	3.091736	1.115140	0.106477
C	2.855119	-0.213101	-0.634771
C	5.239539	0.494683	-1.136271
C	4.814953	-0.565286	1.102397
C	2.479234	1.392994	1.426858
C	1.942360	-1.192205	-0.036387
C	1.249624	1.892461	1.579817
C	-0.037307	-2.423462	-0.571999
C	0.698929	2.222037	2.931579
C	0.350716	2.169462	0.407679
C	-2.949624	-0.241976	-1.173860
C	-2.734871	0.001751	0.119574
C	-4.002681	0.395171	-2.000646
C	-3.525443	0.937282	0.954467
C	-4.589830	1.592277	-1.250408
C	-4.825329	1.286764	0.228356
C	-1.959644	-1.245693	-1.631640
C	-1.595373	-0.829905	0.573526
H	3.074694	1.956115	-0.582366
H	2.751977	-0.120941	-1.709209
H	4.796275	1.028224	-1.977856
H	6.025648	1.126748	-0.719548
H	5.711135	-0.409796	-1.524845
H	5.235720	-1.523219	0.792418
H	5.631820	0.032648	1.510750
H	4.116748	-0.756832	1.911605
H	3.084563	1.212911	2.309783
H	0.113140	-2.908151	0.389746
H	-0.179607	-3.190852	-1.327833
H	1.418463	2.030908	3.727627
H	0.404185	3.273251	2.986573
H	-0.202098	1.639165	3.139364
H	0.356360	1.356550	-0.320497
H	-0.680371	2.329563	0.723992
H	0.663314	3.070814	-0.126360
H	-3.593754	0.702342	-2.965913
H	-4.778929	-0.343592	-2.223540
H	-3.728653	0.495676	1.932508
H	-2.932208	1.837490	1.145941
H	-3.907492	2.441931	-1.339340
H	-5.525913	1.891432	-1.723053
H	-5.522030	0.448826	0.318206
H	-5.297343	2.140866	0.714872

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	1.351032
O1	C14	1.418129
O2	C12	1.206466
O3	C23	1.205756
O4	C24	1.206000
N5	C14	1.429662
N5	C24	1.391847
N5	C23	1.392370
C6	C9	1.511268
C6	C8	1.514798
C6	C10	1.508848
C6	C7	1.487399
C7	C11	1.481812
C7	H25	1.087214
C7	C8	1.539370
C8	C12	1.466232
C8	H26	1.083305
C9	H27	1.090603
C9	H29	1.091547
C9	H28	1.091390
C10	H31	1.091581
C10	H30	1.091223
C10	H32	1.085817
C11	C13	1.335966
C11	H33	1.085546
C13	C16	1.502888
C13	C15	1.496378
C14	H34	1.087433
C14	H35	1.086472
C15	H37	1.093137
C15	H36	1.089932
C15	H38	1.093053
C16	H41	1.093321
C16	H39	1.091374
C16	H40	1.090333
C17	C23	1.482252
C17	C19	1.482721
C17	C18	1.333602
C18	C24	1.481951
C18	C20	1.482319
C19	H43	1.094538
C19	C21	1.529923
C19	H42	1.092390
C20	H45	1.094972
C20	H44	1.092188
C20	C22	1.529405
C21	H46	1.093346
C21	H47	1.090476
C21	C22	1.528248
C22	H48	1.093437
C22	H49	1.090406

Solvation input


CPCM Dielectric	-0.04383915Eh
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	-1094.86618727	Eh
Nuclear Repulsion	2199.98438920	Eh
Electronic Energy	-3294.85057647	Eh
One Electron Energy	-5862.76308474	Eh
Two Electron Energy	2567.91250827	Eh
Potential Energy	-2184.90284467	Eh
Kinetic Energy	1090.03665740	Eh
Virial Ratio	2.00443061
Dispersion correction	-0.027523053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58490	-7.88168	-1.29678
y	19.23234	-17.57088	1.66146
z	5.15854	-6.05196	-0.89342
μ [Debye]			5.81860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86618727	Eh
Final Single Point Energy	-1094.89371032
CPCM Dielectric	-0.04383915	Eh
Nuclear Repulsion	2199.9843892	Eh
Dispersion correction	-0.027523053	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License