Tetramethrin_RS_CONF11_water

Title:	Tetramethrin_RS_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407804
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_CONF11_water
O	1.306259	-1.441346	0.176556
O	2.110650	-2.279724	-1.735898
O	-1.430244	-1.344069	2.410279
O	-1.058134	-0.970968	-2.097723
N	-1.014843	-1.494095	0.145743
C	3.958380	-0.010599	0.517198
C	3.045342	0.938165	-0.178581
C	3.247316	-0.473076	-0.745003
C	5.442849	0.208955	0.336686
C	3.624775	-0.573928	1.876992
C	1.765759	1.408703	0.403583
C	2.183219	-1.481642	-0.827083
C	0.825003	2.082798	-0.264058
C	0.166797	-2.289582	0.163295
C	-0.398251	2.600406	0.428491
C	0.890867	2.370250	-1.732069
C	-2.762717	-0.139632	0.787660
C	-2.652931	-0.025612	-0.536695
C	-3.772830	0.553128	1.622025
C	-3.508701	0.828654	-1.394464
C	-4.876768	1.110475	0.722422
C	-4.307434	1.795723	-0.518268
C	-1.690651	-1.039959	1.273209
C	-1.508771	-0.854455	-0.984677
H	3.547280	1.675353	-0.798735
H	3.880884	-0.517757	-1.622979
H	5.677985	0.618007	-0.646481
H	5.818566	0.907554	1.086631
H	5.992390	-0.727439	0.449819
H	4.049119	-1.572832	1.991388
H	4.073208	0.059138	2.645028
H	2.562926	-0.638677	2.094007
H	1.605456	1.225805	1.461501
H	0.180644	-2.883076	1.074166
H	0.171792	-2.960050	-0.692400
H	-0.388246	3.693374	0.463899
H	-1.306117	2.321541	-0.109802
H	-0.482625	2.231354	1.451009
H	1.846234	2.106755	-2.183062
H	0.112172	1.810758	-2.258907
H	0.700313	3.426946	-1.933816
H	-4.182992	-0.127700	2.371203
H	-3.282804	1.358720	2.179267
H	-2.894221	1.372308	-2.116584
H	-4.178263	0.194356	-1.983917
H	-5.536783	0.294046	0.416277
H	-5.489320	1.812529	1.289048
H	-3.657183	2.618115	-0.207096
H	-5.112969	2.238066	-1.105242

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	1.420582
O1	C12	1.333407
O2	C12	1.211671
O3	C23	1.205497
O4	C24	1.206449
N5	C14	1.424563
N5	C24	1.389588
N5	C23	1.390732
C6	C10	1.509196
C6	C8	1.520739
C6	C7	1.489262
C6	C9	1.511435
C7	C11	1.482449
C7	H25	1.086268
C7	C8	1.534024
C8	C12	1.468416
C8	H26	1.083627
C9	H28	1.091614
C9	H27	1.090518
C9	H29	1.091617
C10	H31	1.091670
C10	H30	1.091313
C10	H32	1.085731
C11	C13	1.336103
C11	H33	1.085513
C13	C16	1.497339
C13	C15	1.497963
C14	H35	1.087091
C14	H34	1.087250
C15	H37	1.091671
C15	H38	1.090349
C15	H36	1.093587
C16	H39	1.088830
C16	H41	1.092529
C16	H40	1.094055
C17	C23	1.481780
C17	C19	1.482029
C17	C18	1.333780
C18	C24	1.482151
C18	C20	1.482525
C19	C21	1.529248
C19	H42	1.092258
C19	H43	1.095273
C20	H45	1.094578
C20	H44	1.092979
C20	C22	1.530005
C21	H47	1.090488
C21	C22	1.527422
C21	H46	1.093573
C22	H48	1.093610
C22	H49	1.090455

Solvation input


CPCM Dielectric	-0.04138375Eh
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	-1094.86425760	Eh
Nuclear Repulsion	2235.39349571	Eh
Electronic Energy	-3330.25775331	Eh
One Electron Energy	-5932.76894019	Eh
Two Electron Energy	2602.51118688	Eh
Potential Energy	-2184.92396695	Eh
Kinetic Energy	1090.05970935	Eh
Virial Ratio	2.00440760
Dispersion correction	-0.029229353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.45593	-4.85338	-1.39746
y	20.06530	-18.11838	1.94692
z	3.31500	-2.35914	0.95586
μ [Debye]			6.55816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8642576	Eh
Final Single Point Energy	-1094.89348695
CPCM Dielectric	-0.04138375	Eh
Nuclear Repulsion	2235.39349571	Eh
Dispersion correction	-0.029229353	Eh

Report data

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