Tetramethrin_RR_CONF148_water

Title:	Tetramethrin_RR_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408045
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_CONF148_water
O	-0.293726	1.330362	0.611280
O	-1.492887	1.988835	-1.167655
O	1.650850	0.202810	-1.744635
O	2.812583	1.753440	2.361532
N	1.994631	1.296190	0.252053
C	-3.779613	0.732776	0.666780
C	-3.518751	-0.103344	-0.549730
C	-2.356018	0.324664	0.321332
C	-4.230406	2.158852	0.468487
C	-4.360661	0.095981	1.904869
C	-3.854513	-1.539334	-0.628143
C	-1.372908	1.296105	-0.185120
C	-4.493937	-2.148387	-1.632113
C	0.831475	2.118503	0.237866
C	-4.735416	-3.627886	-1.602104
C	-5.012273	-1.458871	-2.857741
C	3.468809	-0.398713	-0.259766
C	3.807941	0.058183	0.946989
C	4.174350	-1.476063	-0.994898
C	4.940671	-0.444659	1.761137
C	5.533991	-1.729477	-0.342141
C	5.435357	-1.771543	1.182116
C	2.279840	0.351484	-0.726616
C	2.856922	1.130581	1.330397
H	-3.597416	0.446780	-1.481060
H	-1.937966	-0.434704	0.972990
H	-3.901103	2.585320	-0.476865
H	-5.320929	2.201538	0.480343
H	-3.869219	2.800392	1.274498
H	-3.974018	-0.905653	2.087620
H	-4.135086	0.701055	2.784767
H	-5.446981	0.025155	1.822604
H	-3.529379	-2.151118	0.208463
H	0.952480	2.918360	0.965092
H	0.703632	2.557768	-0.748680
H	-4.291927	-4.113269	-2.475498
H	-4.319672	-4.095802	-0.710128
H	-5.804448	-3.852699	-1.635897
H	-4.981668	-0.372966	-2.798957
H	-4.443515	-1.761398	-3.740774
H	-6.048065	-1.749167	-3.047080
H	3.561157	-2.382510	-0.979258
H	4.289232	-1.207509	-2.047367
H	5.741758	0.301280	1.760518
H	4.638090	-0.561468	2.804139
H	5.949589	-2.665611	-0.716327
H	6.227263	-0.937449	-0.638471
H	6.406408	-2.016525	1.613553
H	4.749165	-2.569748	1.477844

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	1.423616
O1	C12	1.341663
O2	C12	1.208158
O3	C23	1.205859
O4	C24	1.205470
N5	C24	1.390611
N5	C14	1.424546
N5	C23	1.389823
C6	C10	1.508638
C6	C9	1.508717
C6	C8	1.520695
C6	C7	1.499014
C7	H25	1.084528
C7	C8	1.514559
C7	C11	1.476805
C8	H26	1.084465
C8	C12	1.471970
C9	H28	1.091422
C9	H27	1.088120
C9	H29	1.091643
C10	H31	1.091430
C10	H32	1.091730
C10	H30	1.089110
C11	H33	1.086233
C11	C13	1.337073
C13	C15	1.499377
C13	C16	1.498756
C14	H35	1.087461
C14	H34	1.087783
C15	H37	1.089683
C15	H38	1.092937
C15	H36	1.093205
C16	H39	1.087926
C16	H41	1.092239
C16	H40	1.093049
C17	C18	1.334175
C17	C19	1.482866
C17	C23	1.481348
C18	C24	1.483737
C18	C20	1.482823
C19	C21	1.529357
C19	H43	1.092250
C19	H42	1.094485
C20	C22	1.529902
C20	H45	1.092270
C20	H44	1.094608
C21	H47	1.093502
C21	H46	1.090451
C21	C22	1.528024
C22	H48	1.090456
C22	H49	1.093364

Solvation input


CPCM Dielectric	-0.03888404Eh
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	-1094.87013067	Eh
Nuclear Repulsion	2052.12531062	Eh
Electronic Energy	-3146.99544129	Eh
One Electron Energy	-5566.60830046	Eh
Two Electron Energy	2419.61285918	Eh
Potential Energy	-2184.90915532	Eh
Kinetic Energy	1090.03902465	Eh
Virial Ratio	2.00443205
Dispersion correction	-0.021860295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.63131	21.69032	1.05901
y	-16.65209	15.05911	-1.59297
z	-2.31139	3.05861	0.74722
μ [Debye]			5.21992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87013067	Eh
Final Single Point Energy	-1094.89199096
CPCM Dielectric	-0.03888404	Eh
Nuclear Repulsion	2052.12531062	Eh
Dispersion correction	-0.021860295	Eh

Report data

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