Tetramethrin_RR_CONF34_water

Title:	Tetramethrin_RR_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464366
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF34_water
O	-0.575838	1.671048	1.406109
O	-0.268672	-0.543805	1.483786
O	2.688074	-0.277477	2.161116
O	1.212899	2.886220	-0.753775
N	1.742837	1.483739	0.997315
C	-2.299320	-0.010436	-0.986943
C	-2.808406	-0.976889	0.043243
C	-2.251192	0.356205	0.487255
C	-1.020866	-0.344105	-1.718782
C	-3.263304	0.786205	-1.830998
C	-4.242504	-1.286915	0.216167
C	-0.951003	0.404637	1.177969
C	-4.746274	-2.333904	0.878882
C	0.731103	1.903912	1.917002
C	-6.227389	-2.555861	0.952055
C	-3.929424	-3.364068	1.598043
C	3.215829	0.138239	-0.158885
C	2.786968	1.065287	-1.016291
C	4.203155	-0.922792	-0.471118
C	3.201402	1.172042	-2.435615
C	4.897797	-0.598354	-1.794455
C	3.908340	-0.118153	-2.855237
C	2.550227	0.358012	1.147217
C	1.826486	1.946359	-0.311479
H	-2.135473	-1.807825	0.224415
H	-2.954957	1.124917	0.788647
H	-0.492010	0.566117	-2.011167
H	-0.336900	-0.959685	-1.135921
H	-1.251705	-0.894774	-2.632780
H	-4.144547	1.112423	-1.280170
H	-2.772339	1.681480	-2.216609
H	-3.600812	0.200081	-2.688069
H	-4.946674	-0.599611	-0.242680
H	0.890147	1.401928	2.870656
H	0.780953	2.977777	2.074649
H	-6.785643	-1.806237	0.392265
H	-6.494432	-3.539417	0.556983
H	-6.576707	-2.535848	1.987340
H	-2.862931	-3.146709	1.618023
H	-4.265822	-3.456103	2.633947
H	-4.061846	-4.350932	1.145188
H	4.929376	-1.016579	0.339547
H	3.688351	-1.886973	-0.529074
H	2.333068	1.365780	-3.069398
H	3.863161	2.035201	-2.556221
H	5.650812	0.176280	-1.624875
H	5.430596	-1.480189	-2.151598
H	3.159678	-0.896001	-3.030295
H	4.423696	0.040418	-3.803059

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	1.340371
O1	C14	1.422439
O2	C12	1.207742
O3	C23	1.204508
O4	C24	1.206422
N5	C24	1.390668
N5	C23	1.393417
N5	C14	1.430376
C6	C8	1.519869
C6	C10	1.508751
C6	C9	1.510420
C6	C7	1.501494
C7	C11	1.477381
C7	H25	1.084489
C7	C8	1.511547
C8	C12	1.473066
C8	H26	1.084915
C9	H27	1.092557
C9	H29	1.091749
C9	H28	1.089254
C10	H31	1.091448
C10	H30	1.089229
C10	H32	1.091798
C11	C13	1.337595
C11	H33	1.085718
C13	C15	1.499440
C13	C16	1.498557
C14	H34	1.089375
C14	H35	1.086519
C15	H38	1.092812
C15	H37	1.093058
C15	H36	1.089472
C16	H41	1.093853
C16	H39	1.088601
C16	H40	1.093038
C17	C19	1.482595
C17	C23	1.482305
C17	C18	1.333598
C18	C24	1.481747
C18	C20	1.482441
C19	H43	1.094544
C19	H42	1.092415
C19	C21	1.529382
C20	H45	1.094310
C20	H44	1.092346
C20	C22	1.529852
C21	H46	1.093548
C21	H47	1.090440
C21	C22	1.528030
C22	H49	1.090460
C22	H48	1.093704

Solvation input


CPCM Dielectric	-0.03988387Eh
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	-1094.86837122	Eh
Nuclear Repulsion	2149.20272812	Eh
Electronic Energy	-3244.07109934	Eh
One Electron Energy	-5760.95570611	Eh
Two Electron Energy	2516.88460678	Eh
Potential Energy	-2184.90620718	Eh
Kinetic Energy	1090.03783596	Eh
Virial Ratio	2.00443153
Dispersion correction	-0.025161033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.44323	17.73744	0.29421
y	-15.52085	15.48713	-0.03372
z	-13.82928	12.28597	-1.54331
μ [Debye]			3.99435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86837122	Eh
Final Single Point Energy	-1094.89353225
CPCM Dielectric	-0.03988387	Eh
Nuclear Repulsion	2149.20272812	Eh
Dispersion correction	-0.025161033	Eh

Report data

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