Tetramethrin_RR_CONF97_water

Title:	Tetramethrin_RR_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407967
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_CONF97_water
O	-0.554617	1.729681	1.403004
O	-0.511923	1.710711	-0.832022
O	2.496820	2.400342	-0.914719
O	1.407175	-0.373976	2.519311
N	1.735928	1.300513	0.971443
C	-3.570979	1.165114	-0.656165
C	-2.909924	-0.174369	-0.589473
C	-2.456107	0.945398	0.347644
C	-3.359548	2.005297	-1.892195
C	-4.945569	1.357661	-0.059626
C	-3.554272	-1.364517	-0.006219
C	-1.103488	1.497670	0.200126
C	-3.390845	-2.634414	-0.394215
C	0.771368	2.235493	1.460320
C	-4.123696	-3.743450	0.299334
C	-2.505760	-3.086822	-1.514839
C	3.178491	0.139728	-0.399128
C	2.855809	-0.679726	0.602279
C	4.114559	-0.186645	-1.501443
C	3.350724	-2.068135	0.762938
C	4.901056	-1.448372	-1.142473
C	4.001527	-2.528463	-0.542632
C	2.458181	1.422362	-0.211805
C	1.923710	0.032905	1.507995
H	-2.219011	-0.360651	-1.404432
H	-2.784626	0.845036	1.375700
H	-4.192975	1.843508	-2.578305
H	-3.339463	3.069014	-1.648313
H	-2.446724	1.762957	-2.430105
H	-5.076336	0.846114	0.892670
H	-5.133591	2.418802	0.112689
H	-5.713579	0.993191	-0.744412
H	-4.223766	-1.180575	0.828735
H	0.943877	2.439769	2.513737
H	0.871632	3.166600	0.903789
H	-4.775392	-3.375990	1.091733
H	-4.736369	-4.309828	-0.406822
H	-3.424420	-4.458074	0.741314
H	-1.922458	-2.289010	-1.969589
H	-1.806504	-3.849383	-1.163279
H	-3.098518	-3.556117	-2.304284
H	3.546936	-0.332587	-2.425784
H	4.787059	0.653294	-1.689845
H	4.068942	-2.103187	1.588082
H	2.531285	-2.732078	1.047450
H	5.403911	-1.830239	-2.031514
H	5.684511	-1.190596	-0.424528
H	4.576414	-3.437360	-0.362299
H	3.219979	-2.788449	-1.261779

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	1.342387
O1	C14	1.420340
O2	C12	1.208580
O3	C23	1.205000
O4	C24	1.206284
N5	C24	1.389237
N5	C14	1.429533
N5	C23	1.391608
C6	C7	1.495211
C6	C10	1.510772
C6	C8	1.516195
C6	C9	1.509431
C7	C8	1.529057
C7	H25	1.084537
C7	C11	1.473710
C8	C12	1.468450
C8	H26	1.083926
C9	H28	1.091502
C9	H29	1.086887
C9	H27	1.091569
C10	H31	1.091359
C10	H30	1.088875
C10	H32	1.091609
C11	C13	1.337867
C11	H33	1.085912
C13	C15	1.499347
C13	C16	1.497947
C14	H35	1.089376
C14	H34	1.086819
C15	H38	1.093170
C15	H36	1.089785
C15	H37	1.093073
C16	H41	1.093080
C16	H39	1.087908
C16	H40	1.092727
C17	C19	1.482512
C17	C23	1.482932
C17	C18	1.333583
C18	C20	1.482711
C18	C24	1.482219
C19	H43	1.092359
C19	C21	1.529507
C19	H42	1.094487
C20	H44	1.094499
C20	H45	1.092359
C20	C22	1.529693
C21	H47	1.093478
C21	H46	1.090449
C21	C22	1.528253
C22	H48	1.090463
C22	H49	1.093427

Solvation input


CPCM Dielectric	-0.04069519Eh
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	-1094.86913260	Eh
Nuclear Repulsion	2124.23448035	Eh
Electronic Energy	-3219.10361295	Eh
One Electron Energy	-5711.22731407	Eh
Two Electron Energy	2492.12370113	Eh
Potential Energy	-2184.91520297	Eh
Kinetic Energy	1090.04607036	Eh
Virial Ratio	2.00442464
Dispersion correction	-0.022869407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.86606	18.08448	0.21842
y	-18.46969	16.97448	-1.49521
z	-10.40176	10.41932	0.01756
μ [Debye]			3.84111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8691326	Eh
Final Single Point Energy	-1094.89200201
CPCM Dielectric	-0.04069519	Eh
Nuclear Repulsion	2124.23448035	Eh
Dispersion correction	-0.022869407	Eh

Report data

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