Tetramethrin_RS_CONF65_gas

Title:	Tetramethrin_RS_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407899
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_CONF65_gas
O	1.114225	-1.742519	-0.986411
O	1.893077	-1.610721	1.113436
O	-1.601127	-1.400700	-2.757486
O	-1.322653	-1.288791	1.788307
N	-1.166888	-1.622063	-0.499429
C	4.179463	0.141739	0.005150
C	3.010660	1.067021	0.054413
C	2.885248	-0.301614	-0.633981
C	5.273529	0.494575	-0.978208
C	4.714524	-0.507673	1.258170
C	2.265952	1.364380	1.300340
C	1.955167	-1.279397	-0.036010
C	1.040526	1.888674	1.340805
C	-0.024746	-2.477230	-0.582310
C	0.350040	2.161855	2.641523
C	0.251052	2.229173	0.112066
C	-2.806339	-0.118051	-1.099696
C	-2.715368	-0.080583	0.228834
C	-3.746072	0.690661	-1.915308
C	-3.520274	0.797732	1.114132
C	-4.805920	1.314066	-1.004700
C	-4.191633	1.885067	0.273441
C	-1.814062	-1.097069	-1.616981
C	-1.667632	-1.042489	0.668090
H	3.043134	1.885734	-0.659013
H	2.854642	-0.274107	-1.717154
H	5.823181	-0.395916	-1.287876
H	4.879005	0.969877	-1.877494
H	5.986477	1.186230	-0.526081
H	5.435307	0.161287	1.732552
H	3.949195	-0.756545	1.985816
H	5.239419	-1.431198	1.009152
H	2.758847	1.141061	2.239732
H	0.121413	-2.960447	0.382619
H	-0.193746	-3.224512	-1.354139
H	1.001538	1.983187	3.495524
H	-0.007152	3.193388	2.696501
H	-0.522520	1.512671	2.753085
H	-0.784105	1.893775	0.209524
H	0.210351	3.311509	-0.038021
H	0.655680	1.781219	-0.793994
H	-3.186443	1.466037	-2.448809
H	-4.204442	0.072512	-2.690471
H	-4.266757	0.198053	1.644867
H	-2.887573	1.234454	1.890939
H	-5.345501	2.093796	-1.544181
H	-5.544566	0.552209	-0.738984
H	-4.955265	2.392322	0.864742
H	-3.448540	2.643830	0.009010

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	1.350899
O1	C14	1.414338
O2	C12	1.197855
O3	C23	1.199285
O4	C24	1.197732
N5	C14	1.429219
N5	C24	1.396335
N5	C23	1.394050
C6	C10	1.509333
C6	C8	1.509981
C6	C9	1.512768
C6	C7	1.491534
C7	H25	1.086426
C7	C11	1.481670
C7	C8	1.537132
C8	C12	1.476035
C8	H26	1.083954
C9	H28	1.090998
C9	H27	1.091323
C9	H29	1.091375
C10	H30	1.091821
C10	H32	1.091065
C10	H31	1.084958
C11	C13	1.333488
C11	H33	1.084101
C13	C16	1.499669
C13	C15	1.497754
C14	H34	1.089013
C14	H35	1.087525
C15	H36	1.088894
C15	H37	1.093009
C15	H38	1.093273
C16	H40	1.093450
C16	H41	1.088729
C16	H39	1.092493
C17	C19	1.484027
C17	C23	1.486833
C17	C18	1.332168
C18	C24	1.488610
C18	C20	1.484272
C19	C21	1.530071
C19	H42	1.094996
C19	H43	1.092286
C20	C22	1.529634
C20	H45	1.092916
C20	H44	1.094775
C21	C22	1.528736
C21	H46	1.090947
C21	H47	1.093905
C22	H48	1.090907
C22	H49	1.094455

Total SCF energy

	Value	Units
Total Energy	-1094.84806373	Eh
Nuclear Repulsion	2213.44315286	Eh
Electronic Energy	-3308.29121659	Eh
One Electron Energy	-5888.86111894	Eh
Two Electron Energy	2580.56990236	Eh
Potential Energy	-2184.95003941	Eh
Kinetic Energy	1090.10197568	Eh
Virial Ratio	2.00435380
Dispersion correction	-0.028029932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.24927	-7.05138	-0.80211
y	20.17597	-19.05419	1.12178
z	5.01376	-5.39856	-0.38480
μ [Debye]			3.63916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84806373	Eh
Final Single Point Energy	-1094.87609366
Nuclear Repulsion	2213.44315286	Eh
Dispersion correction	-0.028029932	Eh

Report data

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