Tetramethrin_RS_CONF110_gas

Title:	Tetramethrin_RS_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403821
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_CONF110_gas
O	0.987023	-1.596579	-0.766998
O	2.197028	-1.669476	1.122097
O	-1.906388	-2.079780	-2.436257
O	-1.206927	-0.579518	1.802694
N	-1.276792	-1.613168	-0.263404
C	4.245505	0.164192	-0.283360
C	3.120468	1.094863	0.023422
C	2.849587	-0.237908	-0.692616
C	5.146339	0.557323	-1.433021
C	4.993139	-0.549145	0.816993
C	2.618562	1.335342	1.396370
C	2.026839	-1.238710	0.016959
C	1.454913	1.920592	1.682545
C	-0.063932	-2.363741	-0.208229
C	1.016272	2.137861	3.097427
C	0.491447	2.396032	0.637132
C	-3.052979	-0.413309	-1.109976
C	-2.847940	0.024448	0.131823
C	-4.103797	0.089204	-2.029659
C	-3.651236	1.071937	0.810998
C	-4.668950	1.403852	-1.487256
C	-4.933617	1.330657	0.017011
C	-2.046934	-1.465519	-1.416437
C	-1.693102	-0.711612	0.714281
H	3.035562	1.947548	-0.644295
H	2.620513	-0.155952	-1.749049
H	5.617913	-0.320125	-1.878859
H	4.601484	1.077442	-2.222298
H	5.939250	1.222666	-1.086866
H	4.371942	-0.832460	1.659995
H	5.451094	-1.461053	0.430606
H	5.797590	0.091959	1.182708
H	3.246120	1.013463	2.219415
H	0.145647	-2.633938	0.825321
H	-0.181171	-3.261662	-0.812034
H	0.108944	1.566074	3.303898
H	1.776967	1.829329	3.812997
H	0.782460	3.189198	3.284578
H	-0.524791	2.086527	0.889239
H	0.479284	3.488387	0.585875
H	0.716460	2.015932	-0.357988
H	-3.697074	0.218333	-3.035141
H	-4.894059	-0.662686	-2.124303
H	-3.875410	0.774538	1.837745
H	-3.054856	1.987161	0.892696
H	-3.958969	2.210822	-1.690580
H	-5.587294	1.658818	-2.018238
H	-5.648540	0.527694	0.218938
H	-5.401286	2.254092	0.361576

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	1.350510
O1	C14	1.416074
O2	C12	1.198271
O3	C23	1.198792
O4	C24	1.199357
N5	C24	1.393551
N5	C14	1.427387
N5	C23	1.394419
C6	C9	1.512539
C6	C8	1.509226
C6	C10	1.509498
C6	C7	1.491969
C7	H25	1.086336
C7	C11	1.481461
C7	C8	1.536999
C8	C12	1.477165
C8	H26	1.084086
C9	H27	1.091361
C9	H29	1.091427
C9	H28	1.091031
C10	H32	1.091743
C10	H31	1.091143
C10	H30	1.084807
C11	H33	1.083900
C11	C13	1.333601
C13	C16	1.499066
C13	C15	1.497165
C14	H34	1.088648
C14	H35	1.088388
C15	H38	1.093162
C15	H37	1.088985
C15	H36	1.092161
C16	H40	1.093625
C16	H41	1.088747
C16	H39	1.091829
C17	C23	1.487680
C17	C19	1.484101
C17	C18	1.332568
C18	C24	1.488184
C18	C20	1.484519
C19	H42	1.092287
C19	H43	1.094902
C19	C21	1.530326
C20	H45	1.095435
C20	H44	1.092204
C20	C22	1.530311
C21	C22	1.529126
C21	H46	1.093899
C21	H47	1.091011
C22	H49	1.090950
C22	H48	1.093910

Total SCF energy

	Value	Units
Total Energy	-1094.84984841	Eh
Nuclear Repulsion	2176.28408584	Eh
Electronic Energy	-3271.13393425	Eh
One Electron Energy	-5814.60897647	Eh
Two Electron Energy	2543.47504222	Eh
Potential Energy	-2184.94363945	Eh
Kinetic Energy	1090.09379104	Eh
Virial Ratio	2.00436298
Dispersion correction	-0.026168402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.23378	-8.30445	-1.07067
y	19.84198	-18.72439	1.11760
z	3.35677	-3.86381	-0.50703
μ [Debye]			4.13965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84984841	Eh
Final Single Point Energy	-1094.87601681
Nuclear Repulsion	2176.28408584	Eh
Dispersion correction	-0.026168402	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License