Tetramethrin_RR_CONF189_water

Title:	Tetramethrin_RR_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403883
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_CONF189_water
O	-0.169850	0.779216	0.188937
O	-1.697805	2.176788	-0.644674
O	2.291642	0.231908	-2.067434
O	2.507569	1.414223	2.314302
N	2.104669	1.082406	0.066796
C	-3.674013	0.247338	0.857816
C	-3.663619	-0.097727	-0.597941
C	-2.351159	0.006482	0.143234
C	-4.090084	1.636227	1.271961
C	-4.076120	-0.815196	1.850665
C	-4.102514	-1.425746	-1.096554
C	-1.419381	1.105140	-0.155056
C	-5.325875	-1.696771	-1.558183
C	0.853714	1.740368	-0.066059
C	-5.686192	-3.063536	-2.054006
C	-6.428317	-0.684882	-1.618911
C	3.935691	-0.251011	-0.354445
C	4.000106	0.100093	0.930766
C	4.938656	-1.083057	-1.062694
C	5.077264	-0.294121	1.870407
C	6.214234	-1.162829	-0.222419
C	5.908530	-1.420676	1.252641
C	2.711027	0.340822	-0.942612
C	2.818508	0.937650	1.251693
H	-3.875074	0.743020	-1.252996
H	-1.867275	-0.932098	0.391547
H	-3.924423	2.383187	0.498691
H	-5.158008	1.638840	1.500533
H	-3.562418	1.956187	2.172966
H	-3.689302	-0.579603	2.843531
H	-5.163798	-0.872511	1.925001
H	-3.710292	-1.804154	1.577983
H	-3.368276	-2.225922	-1.073892
H	0.794112	2.558204	0.651029
H	0.767973	2.145433	-1.073121
H	-6.519440	-3.479151	-1.481843
H	-6.014579	-3.029108	-3.095994
H	-4.849825	-3.758941	-1.986738
H	-6.756560	-0.529615	-2.650288
H	-7.303569	-1.040960	-1.069261
H	-6.148690	0.283365	-1.205816
H	4.523247	-2.081376	-1.231945
H	5.145790	-0.670078	-2.052306
H	5.703900	0.577946	2.081952
H	4.652798	-0.600265	2.829274
H	6.860270	-1.949188	-0.613614
H	6.766563	-0.224318	-0.319935
H	6.836373	-1.537506	1.812921
H	5.363036	-2.363082	1.347825

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	1.427067
O1	C12	1.336370
O2	C12	1.210651
O3	C23	1.205392
O4	C24	1.205381
N5	C24	1.390864
N5	C14	1.419666
N5	C23	1.391590
C6	C9	1.507861
C6	C8	1.522689
C6	C7	1.496130
C6	C10	1.508780
C7	H25	1.086584
C7	C8	1.510878
C7	C11	1.484883
C8	H26	1.084774
C8	C12	1.471134
C9	H27	1.087814
C9	H28	1.092114
C9	H29	1.092070
C10	H32	1.089139
C10	H31	1.091721
C10	H30	1.091291
C11	H33	1.086232
C11	C13	1.335353
C13	C16	1.497660
C13	C15	1.497904
C14	H35	1.088854
C14	H34	1.089322
C15	H37	1.093052
C15	H36	1.092890
C15	H38	1.089781
C16	H41	1.089193
C16	H39	1.093430
C16	H40	1.093148
C17	C18	1.333863
C17	C19	1.483191
C17	C23	1.481894
C18	C24	1.483465
C18	C20	1.482767
C19	C21	1.529551
C19	H43	1.092148
C19	H42	1.094464
C20	H45	1.092393
C20	C22	1.530282
C20	H44	1.094498
C21	C22	1.528313
C21	H47	1.093334
C21	H46	1.090301
C22	H49	1.093047
C22	H48	1.090163

Solvation input


CPCM Dielectric	-0.03682797Eh
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	-1094.87006259	Eh
Nuclear Repulsion	2028.91329672	Eh
Electronic Energy	-3123.78335931	Eh
One Electron Energy	-5519.92398284	Eh
Two Electron Energy	2396.14062353	Eh
Potential Energy	-2184.90914702	Eh
Kinetic Energy	1090.03908442	Eh
Virial Ratio	2.00443193
Dispersion correction	-0.022147049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.88018	24.06024	1.18006
y	-14.55304	12.89560	-1.65744
z	0.87891	-0.28505	0.59386
μ [Debye]			5.38736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87006259	Eh
Final Single Point Energy	-1094.89220964
CPCM Dielectric	-0.03682797	Eh
Nuclear Repulsion	2028.91329672	Eh
Dispersion correction	-0.022147049	Eh

Report data

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