Tetramethrin_RR_CONF227_water

Title:	Tetramethrin_RR_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403866
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_CONF227_water
O	-0.588859	1.098695	0.859399
O	-1.814817	2.718991	1.773479
O	1.872764	2.100563	-1.176257
O	1.975345	-0.646543	2.439479
N	1.705242	0.993776	0.839655
C	-3.002995	0.936864	-1.098435
C	-2.913485	-0.261982	-0.201463
C	-2.904055	1.127235	0.406867
C	-1.828303	1.251877	-1.992393
C	-4.327169	1.311814	-1.718776
C	-4.063049	-1.146818	0.069999
C	-1.739077	1.729992	1.076324
C	-4.016233	-2.482065	0.053141
C	0.597742	1.693642	1.385969
C	-5.230379	-3.302374	0.363088
C	-2.760450	-3.252880	-0.261688
C	3.273974	0.197764	-0.647746
C	3.292160	-0.619339	0.406763
C	4.157903	0.084110	-1.832847
C	4.181842	-1.796100	0.557651
C	5.304724	-0.879072	-1.521133
C	4.816208	-2.130830	-0.793847
C	2.228693	1.224553	-0.428361
C	2.275117	-0.154667	1.380791
H	-1.950031	-0.759531	-0.225267
H	-3.831523	1.443001	0.872252
H	-0.885589	0.853601	-1.624640
H	-1.998588	0.814880	-2.978190
H	-1.714175	2.329147	-2.128345
H	-4.322000	2.361389	-2.018233
H	-4.511292	0.714855	-2.614118
H	-5.169081	1.167786	-1.043200
H	-5.006167	-0.664889	0.309991
H	0.617594	1.612361	2.471891
H	0.661320	2.744426	1.106906
H	-6.099387	-2.684557	0.588862
H	-5.487272	-3.955274	-0.475096
H	-5.050733	-3.958782	1.218694
H	-1.994730	-3.114016	0.504778
H	-2.960294	-4.322341	-0.322726
H	-2.317864	-2.951038	-1.212175
H	3.572854	-0.271242	-2.686901
H	4.539627	1.067396	-2.116731
H	4.951889	-1.572371	1.302519
H	3.621781	-2.648410	0.948772
H	5.809469	-1.156023	-2.447198
H	6.045314	-0.366793	-0.900934
H	5.644120	-2.824799	-0.645934
H	4.081124	-2.646879	-1.417589

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	1.428027
O1	C12	1.329885
O2	C12	1.212386
O3	C23	1.205582
O4	C24	1.205249
N5	C24	1.391584
N5	C23	1.391087
N5	C14	1.419446
C6	C7	1.499934
C6	C8	1.520515
C6	C9	1.509402
C6	C10	1.509585
C7	C8	1.516601
C7	C11	1.475847
C7	H25	1.084604
C8	C12	1.472638
C8	H26	1.084660
C9	H29	1.091796
C9	H28	1.091677
C9	H27	1.087463
C10	H30	1.091471
C10	H31	1.091741
C10	H32	1.089019
C11	H33	1.085967
C11	C13	1.336174
C13	C16	1.506740
C13	C15	1.497706
C14	H34	1.089141
C14	H35	1.089066
C15	H38	1.093255
C15	H36	1.089884
C15	H37	1.093080
C16	H41	1.091062
C16	H40	1.089683
C16	H39	1.092282
C17	C23	1.481566
C17	C19	1.482805
C17	C18	1.334158
C18	C24	1.482912
C18	C20	1.482925
C19	H43	1.092316
C19	C21	1.529733
C19	H42	1.094516
C20	H45	1.092280
C20	H44	1.094466
C20	C22	1.530036
C21	H47	1.093412
C21	H46	1.090443
C21	C22	1.527904
C22	H48	1.090371
C22	H49	1.093485

Solvation input


CPCM Dielectric	-0.03860113Eh
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	-1094.86813897	Eh
Nuclear Repulsion	2100.05055154	Eh
Electronic Energy	-3194.91869052	Eh
One Electron Energy	-5661.70249727	Eh
Two Electron Energy	2466.78380675	Eh
Potential Energy	-2184.90384636	Eh
Kinetic Energy	1090.03570739	Eh
Virial Ratio	2.00443328
Dispersion correction	-0.023172612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95916	14.46259	1.50344
y	-17.65900	15.68860	-1.97040
z	-14.56913	12.95022	-1.61890
μ [Debye]			7.52460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86813897	Eh
Final Single Point Energy	-1094.89131158
CPCM Dielectric	-0.03860113	Eh
Nuclear Repulsion	2100.05055154	Eh
Dispersion correction	-0.023172612	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License