Tetramethrin_RR_CONF15_water

Title:	Tetramethrin_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408044
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_CONF15_water
O	-0.530694	1.702254	1.469403
O	-0.404975	-0.531516	1.448586
O	1.449032	2.649719	-0.593047
O	2.522286	-0.481954	2.522182
N	1.787931	1.297155	1.242234
C	-2.253070	0.243213	-1.089707
C	-2.932139	-0.666643	-0.102377
C	-2.246220	0.581403	0.391915
C	-0.987999	-0.236022	-1.758083
C	-3.083257	1.138394	-1.974302
C	-4.400922	-0.777687	-0.000475
C	-0.990816	0.483384	1.156160
C	-5.075978	-1.930684	0.008620
C	0.748136	1.810915	2.079788
C	-6.568453	-1.954122	0.128491
C	-4.399864	-3.273142	-0.091172
C	2.940247	0.745605	-0.676569
C	3.248745	-0.176041	0.236272
C	3.477768	0.796003	-2.056800
C	4.175741	-1.312642	0.019205
C	4.686642	-0.134411	-2.164913
C	4.435820	-1.476441	-1.479218
C	1.982582	1.700695	-0.073292
C	2.506606	0.128457	1.483415
H	-2.387796	-1.585070	0.093148
H	-2.876527	1.420303	0.668617
H	-0.417093	-0.934914	-1.149533
H	-1.235287	-0.747159	-2.689818
H	-0.337093	0.604015	-2.010176
H	-2.493331	1.991148	-2.314914
H	-3.416690	0.593945	-2.859863
H	-3.966685	1.529498	-1.471998
H	-4.958962	0.150434	0.078865
H	0.783552	1.295467	3.038917
H	0.883895	2.875422	2.250412
H	-6.991860	-0.952929	0.207328
H	-7.022623	-2.447607	-0.734446
H	-6.882378	-2.524063	1.006842
H	-5.130636	-4.079415	-0.144505
H	-3.766687	-3.350527	-0.976111
H	-3.764073	-3.473530	0.773599
H	2.691966	0.495322	-2.757163
H	3.745231	1.820347	-2.324764
H	5.110372	-1.121519	0.555635
H	3.763223	-2.228465	0.447655
H	4.934587	-0.290810	-3.214977
H	5.553041	0.349176	-1.706075
H	5.287944	-2.139492	-1.631040
H	3.572726	-1.962668	-1.941606

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	1.339954
O1	C14	1.421191
O2	C12	1.207785
O3	C23	1.206428
O4	C24	1.204942
N5	C23	1.389727
N5	C14	1.430601
N5	C24	1.393024
C6	C7	1.504591
C6	C8	1.519744
C6	C10	1.507670
C6	C9	1.508906
C7	C8	1.507458
C7	C11	1.476495
C7	H25	1.085379
C8	C12	1.472996
C8	H26	1.085175
C9	H27	1.088447
C9	H28	1.091120
C9	H29	1.092196
C10	H30	1.091430
C10	H32	1.088906
C10	H31	1.091705
C11	C13	1.336108
C11	H33	1.085869
C13	C15	1.497465
C13	C16	1.506414
C14	H35	1.086609
C14	H34	1.089435
C15	H36	1.089897
C15	H38	1.093107
C15	H37	1.092913
C16	H40	1.090880
C16	H39	1.089472
C16	H41	1.091886
C17	C19	1.482062
C17	C23	1.480967
C17	C18	1.333372
C18	C24	1.482854
C18	C20	1.482667
C19	H43	1.092072
C19	H42	1.094716
C19	C21	1.529292
C20	C22	1.529622
C20	H44	1.094450
C20	H45	1.092004
C21	H47	1.093177
C21	H46	1.090216
C21	C22	1.527787
C22	H49	1.093229
C22	H48	1.090322

Solvation input


CPCM Dielectric	-0.03949618Eh
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	-1094.86747319	Eh
Nuclear Repulsion	2146.23571653	Eh
Electronic Energy	-3241.10318972	Eh
One Electron Energy	-5755.08140706	Eh
Two Electron Energy	2513.97821734	Eh
Potential Energy	-2184.92414143	Eh
Kinetic Energy	1090.05666824	Eh
Virial Ratio	2.00441335
Dispersion correction	-0.025091892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87649	18.30349	0.42700
y	-14.10083	14.02479	-0.07605
z	-17.87496	16.32275	-1.55221
μ [Debye]			4.09652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86747319	Eh
Final Single Point Energy	-1094.89256508
CPCM Dielectric	-0.03949618	Eh
Nuclear Repulsion	2146.23571653	Eh
Dispersion correction	-0.025091892	Eh

Report data

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