Tetramethrin_RS_CONF9_water

Title:	Tetramethrin_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407774
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_CONF9_water
O	1.192949	-1.855382	-1.123482
O	1.235662	-1.250403	1.027878
O	-1.180247	-0.654263	-2.693126
O	-1.577540	-2.241328	1.549855
N	-1.119755	-1.737093	-0.660513
C	4.005110	0.006902	0.433172
C	3.024021	1.040183	0.009005
C	2.882170	-0.406010	-0.498211
C	5.364975	0.035612	-0.225773
C	4.064564	-0.470914	1.863124
C	2.028130	1.643372	0.924709
C	1.719974	-1.193319	-0.077365
C	0.927467	2.265247	0.492685
C	-0.002703	-2.592391	-0.919500
C	-0.035510	2.912139	1.436953
C	0.589609	2.343702	-0.969913
C	-2.509289	0.098084	-0.811962
C	-2.630372	-0.378844	0.427565
C	-3.223768	1.282701	-1.345568
C	-3.532542	0.168337	1.468528
C	-3.870088	2.051409	-0.191207
C	-4.538543	1.118131	0.817535
C	-1.546870	-0.755235	-1.548199
C	-1.734809	-1.551769	0.574572
H	3.356436	1.702639	-0.786709
H	3.166326	-0.559820	-1.532250
H	5.311409	0.395180	-1.253936
H	6.041977	0.693236	0.322359
H	5.809401	-0.961201	-0.242626
H	3.115510	-0.431308	2.388623
H	4.426695	-1.499325	1.907530
H	4.771360	0.148017	2.418480
H	2.223911	1.598670	1.991260
H	0.091852	-3.307369	-0.103168
H	-0.154829	-3.140715	-1.845195
H	0.275914	2.814023	2.476639
H	-0.143169	3.976728	1.213129
H	-1.033794	2.476454	1.337200
H	-0.330451	2.902522	-1.141220
H	1.380850	2.832182	-1.543580
H	0.459835	1.351547	-1.407114
H	-2.530791	1.921951	-1.898209
H	-3.978256	0.957992	-2.068811
H	-4.042779	-0.643610	1.991832
H	-2.937237	0.689838	2.224911
H	-3.104246	2.643167	0.318330
H	-4.599638	2.758104	-0.587753
H	-5.309622	0.530484	0.311539
H	-5.043201	1.700315	1.589014

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	1.419287
O1	C12	1.345527
O2	C12	1.208048
O3	C23	1.206427
O4	C24	1.204742
N5	C14	1.430529
N5	C23	1.390848
N5	C24	1.392146
C6	C10	1.508842
C6	C9	1.511379
C6	C8	1.516234
C6	C7	1.486648
C7	C11	1.481266
C7	H25	1.087432
C7	C8	1.539111
C8	C12	1.465492
C8	H26	1.083346
C9	H29	1.091529
C9	H27	1.090540
C9	H28	1.091444
C10	H32	1.091355
C10	H31	1.091210
C10	H30	1.085551
C11	H33	1.085292
C11	C13	1.335976
C13	C16	1.503162
C13	C15	1.495806
C14	H34	1.089281
C14	H35	1.086606
C15	H38	1.093775
C15	H37	1.093178
C15	H36	1.089752
C16	H40	1.092597
C16	H41	1.091951
C16	H39	1.090017
C17	C18	1.333622
C17	C23	1.482042
C17	C19	1.482745
C18	C24	1.483036
C18	C20	1.482202
C19	H43	1.094426
C19	H42	1.092827
C19	C21	1.530095
C20	H45	1.094745
C20	H44	1.092450
C20	C22	1.529032
C21	H46	1.093764
C21	H47	1.090371
C21	C22	1.528202
C22	H49	1.090320
C22	H48	1.093583

Solvation input


CPCM Dielectric	-0.04210715Eh
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	-1094.86574341	Eh
Nuclear Repulsion	2243.27502442	Eh
Electronic Energy	-3338.14076783	Eh
One Electron Energy	-5949.28106778	Eh
Two Electron Energy	2611.14029994	Eh
Potential Energy	-2184.91705245	Eh
Kinetic Energy	1090.05130903	Eh
Virial Ratio	2.00441670
Dispersion correction	-0.028972940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89930	-7.48185	-0.58254
y	20.62534	-19.11341	1.51194
z	5.72509	-6.31787	-0.59277
μ [Debye]			4.38539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86574341	Eh
Final Single Point Energy	-1094.89471635
CPCM Dielectric	-0.04210715	Eh
Nuclear Repulsion	2243.27502442	Eh
Dispersion correction	-0.028972940	Eh

Report data

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