Tetramethrin_RR_CONF69_gas

Title:	Tetramethrin_RR_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414979
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_CONF69_gas
O	-0.154528	0.119645	1.257416
O	-1.367703	-1.698311	1.753602
O	1.903984	-1.647086	-0.515669
O	2.878551	1.792553	2.295923
N	2.136922	-0.075723	1.157590
C	-2.723309	-0.780117	-0.963835
C	-3.637936	-0.602683	0.212366
C	-2.248299	-0.037046	0.275196
C	-2.184265	-2.154797	-1.275608
C	-2.946261	0.069913	-2.190078
C	-4.807023	0.313072	0.188408
C	-1.250313	-0.652716	1.174699
C	-6.007331	-0.004078	-0.298145
C	0.983157	-0.404992	1.922405
C	-7.151536	0.961493	-0.249926
C	-6.313281	-1.334723	-0.914604
C	3.646348	0.033764	-0.575361
C	3.931885	1.039929	0.250790
C	4.379031	-0.277888	-1.827434
C	5.050069	1.999183	0.071490
C	5.273346	0.905412	-2.201560
C	6.015781	1.462905	-0.986483
C	2.471910	-0.704397	-0.039011
C	2.956782	1.028804	1.374680
H	-3.766084	-1.498868	0.814150
H	-2.139706	1.035342	0.149472
H	-2.123339	-2.794441	-0.398176
H	-2.833770	-2.648346	-2.001670
H	-1.185327	-2.095051	-1.712130
H	-2.021894	0.166042	-2.762530
H	-3.695077	-0.386725	-2.840495
H	-3.298099	1.071256	-1.945169
H	-4.669277	1.298620	0.624032
H	0.903613	-1.485390	2.031809
H	1.077865	0.054736	2.905692
H	-7.527540	1.176666	-1.253284
H	-7.990995	0.548030	0.314664
H	-6.870394	1.906177	0.213801
H	-5.443481	-1.986880	-0.965942
H	-7.090172	-1.855206	-0.348855
H	-6.699925	-1.212365	-1.929443
H	4.974885	-1.185137	-1.683362
H	3.675273	-0.512503	-2.629266
H	4.648114	2.973158	-0.225961
H	5.560259	2.168971	1.022329
H	5.985706	0.602264	-2.970151
H	4.658349	1.695337	-2.642305
H	6.702731	2.252364	-1.294240
H	6.629299	0.672341	-0.544689

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	1.343178
O1	C14	1.418373
O2	C12	1.200907
O3	C23	1.199335
O4	C24	1.199217
N5	C23	1.392588
N5	C14	1.422861
N5	C24	1.392580
C6	C8	1.520851
C6	C9	1.509144
C6	C7	1.500491
C6	C10	1.508619
C7	C8	1.501660
C7	H25	1.087066
C7	C11	1.485243
C8	C12	1.477881
C8	H26	1.085180
C9	H28	1.092068
C9	H27	1.087540
C9	H29	1.091787
C10	H32	1.089247
C10	H30	1.091511
C10	H31	1.091918
C11	H33	1.086300
C11	C13	1.333438
C13	C15	1.497951
C13	C16	1.498080
C14	H35	1.089575
C14	H34	1.088833
C15	H38	1.089271
C15	H37	1.092888
C15	H36	1.092889
C16	H40	1.092947
C16	H41	1.092869
C16	H39	1.088346
C17	C23	1.487232
C17	C19	1.483792
C17	C18	1.332826
C18	C20	1.484133
C18	C24	1.487978
C19	H43	1.092362
C19	H42	1.094943
C19	C21	1.529696
C20	H44	1.094839
C20	H45	1.092345
C20	C22	1.529543
C21	H46	1.090911
C21	C22	1.529189
C21	H47	1.093828
C22	H48	1.090807
C22	H49	1.093882

Total SCF energy

	Value	Units
Total Energy	-1094.85470390	Eh
Nuclear Repulsion	2060.18269147	Eh
Electronic Energy	-3155.03739538	Eh
One Electron Energy	-5582.26179517	Eh
Two Electron Energy	2427.22439979	Eh
Potential Energy	-2184.96594296	Eh
Kinetic Energy	1090.11123905	Eh
Virial Ratio	2.00435136
Dispersion correction	-0.023219618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41123	22.23998	0.82875
y	0.91264	-0.25982	0.65282
z	-18.74982	17.48567	-1.26415
μ [Debye]			4.18515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8547039	Eh
Final Single Point Energy	-1094.87792352
Nuclear Repulsion	2060.18269147	Eh
Dispersion correction	-0.023219618	Eh

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