Tetramethrin_RR_CONF113_gas

Title:	Tetramethrin_RR_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415012
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_CONF113_gas
O	-0.359053	0.831723	0.034457
O	-1.934385	1.665714	1.388787
O	2.468308	1.889257	-1.703621
O	1.897069	-0.120758	2.337957
N	1.884748	1.138277	0.402040
C	-2.828060	-1.397602	0.930296
C	-3.841544	-0.402913	0.463468
C	-2.406393	-0.248607	0.030252
C	-2.421206	-1.396894	2.383735
C	-2.791566	-2.767514	0.297660
C	-4.895067	-0.746050	-0.526886
C	-1.586069	0.854987	0.572336
C	-5.399547	0.100827	-1.425319
C	0.606351	1.743117	0.540151
C	-6.486914	-0.315670	-2.368580
C	-4.938016	1.519574	-1.563423
C	3.808822	0.266293	-0.510512
C	3.641046	-0.325134	0.671950
C	4.934149	0.006605	-1.442433
C	4.559813	-1.330518	1.262111
C	5.662637	-1.270766	-1.019659
C	5.882155	-1.327730	0.492603
C	2.677764	1.204761	-0.741928
C	2.390415	0.190033	1.290134
H	-4.141993	0.314832	1.223102
H	-2.163712	-0.531083	-0.988454
H	-2.503086	-0.414320	2.844464
H	-3.061050	-2.077892	2.948050
H	-1.390068	-1.735700	2.502909
H	-3.484439	-3.444714	0.801487
H	-3.058607	-2.745357	-0.758857
H	-1.792379	-3.198773	0.377915
H	-5.299664	-1.753302	-0.484342
H	0.419467	1.966722	1.589448
H	0.586027	2.667396	-0.037229
H	-7.384541	0.290962	-2.225036
H	-6.180861	-0.175595	-3.408317
H	-6.764932	-1.360797	-2.237921
H	-4.186261	1.798118	-0.828306
H	-4.519147	1.696164	-2.557636
H	-5.779028	2.209027	-1.455987
H	4.566807	-0.068234	-2.468283
H	5.616044	0.863196	-1.434428
H	4.718927	-1.124744	2.322931
H	4.087757	-2.317512	1.220434
H	5.075478	-2.138894	-1.332780
H	6.618668	-1.339891	-1.540503
H	6.476319	-0.463619	0.803713
H	6.463541	-2.213017	0.753926

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	1.339934
O1	C14	1.420694
O2	C12	1.202162
O3	C23	1.198858
O4	C24	1.199131
N5	C14	1.420987
N5	C24	1.394122
N5	C23	1.393541
C6	C7	1.494819
C6	C9	1.509310
C6	C10	1.509377
C6	C8	1.519234
C7	H25	1.087415
C7	C8	1.507032
C7	C11	1.486087
C8	C12	1.478075
C8	H26	1.084642
C9	H27	1.088314
C9	H28	1.091609
C9	H29	1.091896
C10	H32	1.091238
C10	H31	1.089968
C10	H30	1.092023
C11	H33	1.086308
C11	C13	1.333748
C13	C16	1.498308
C13	C15	1.498525
C14	H35	1.089987
C14	H34	1.089013
C15	H37	1.092860
C15	H36	1.092859
C15	H38	1.089338
C16	H41	1.092790
C16	H40	1.093204
C16	H39	1.087713
C17	C19	1.484007
C17	C23	1.487806
C17	C18	1.332723
C18	C20	1.484325
C18	C24	1.487154
C19	H42	1.092204
C19	H43	1.094894
C19	C21	1.530068
C20	H45	1.094866
C20	H44	1.092245
C20	C22	1.529947
C21	C22	1.529173
C21	H46	1.093822
C21	H47	1.090895
C22	H48	1.093850
C22	H49	1.090886

Total SCF energy

	Value	Units
Total Energy	-1094.85474503	Eh
Nuclear Repulsion	2068.59026910	Eh
Electronic Energy	-3163.44501414	Eh
One Electron Energy	-5599.00816855	Eh
Two Electron Energy	2435.56315442	Eh
Potential Energy	-2184.95729457	Eh
Kinetic Energy	1090.10254954	Eh
Virial Ratio	2.00435940
Dispersion correction	-0.022880556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06311	17.22368	1.16057
y	-14.35254	13.28727	-1.06527
z	-5.92410	5.36510	-0.55899
μ [Debye]			4.24883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85474503	Eh
Final Single Point Energy	-1094.87762559
Nuclear Repulsion	2068.5902691	Eh
Dispersion correction	-0.022880556	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License