Tetramethrin_1R_CONF139_water

Title:	Tetramethrin_1R_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407016
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_1R_CONF139_water
O	0.210292	1.296182	0.249334
O	1.641182	1.179826	1.970160
O	-2.896411	2.642863	-0.806402
O	-1.686505	-0.931460	1.716812
N	-2.047778	1.089066	0.673005
C	3.686854	1.081787	-0.454398
C	3.580400	-0.260646	0.203791
C	2.317243	0.463776	-0.214367
C	4.154910	2.250281	0.376834
C	4.124085	1.168684	-1.896122
C	3.945537	-1.512213	-0.491562
C	1.395727	1.001642	0.799852
C	4.791894	-2.448035	-0.049465
C	-0.854271	1.746157	1.082411
C	5.070586	-3.674700	-0.865308
C	5.536346	-2.385533	1.248906
C	-3.913719	0.462647	-0.522799
C	-3.561375	-0.587405	0.221092
C	-5.089052	0.510356	-1.425808
C	-4.273210	-1.886961	0.257928
C	-6.018404	-0.664232	-1.113815
C	-5.247558	-1.968844	-0.918394
C	-2.937450	1.554809	-0.288986
C	-2.338455	-0.235094	0.979354
H	3.772807	-0.240135	1.271229
H	1.829214	0.095097	-1.109871
H	5.236501	2.357104	0.275428
H	3.940054	2.137471	1.437290
H	3.700553	3.182334	0.035232
H	3.823501	2.124653	-2.328450
H	3.699412	0.379864	-2.515568
H	5.211350	1.100381	-1.968353
H	3.476513	-1.674603	-1.457846
H	-0.975073	2.820969	0.960575
H	-0.660704	1.530676	2.130891
H	6.134711	-3.753960	-1.102268
H	4.515157	-3.681770	-1.802757
H	4.810882	-4.580586	-0.311349
H	5.312156	-3.261479	1.862585
H	5.319632	-1.498653	1.840976
H	6.614212	-2.405918	1.068673
H	-5.613295	1.462521	-1.318620
H	-4.746670	0.468792	-2.464616
H	-3.558282	-2.712550	0.233211
H	-4.805473	-1.977418	1.210042
H	-6.585460	-0.441039	-0.205832
H	-6.746333	-0.775767	-1.917989
H	-4.690786	-2.200268	-1.830539
H	-5.942556	-2.793680	-0.758038

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	1.424707
O1	C12	1.339806
O2	C12	1.208974
O3	C23	1.205514
O4	C24	1.205740
N5	C14	1.422618
N5	C23	1.390633
N5	C24	1.389871
C6	C8	1.521640
C6	C9	1.508443
C6	C10	1.509069
C6	C7	1.498890
C7	H25	1.084834
C7	C11	1.477586
C7	C8	1.514995
C8	H26	1.084446
C8	C12	1.472118
C9	H28	1.087868
C9	H27	1.091574
C9	H29	1.091721
C10	H30	1.091391
C10	H32	1.091800
C10	H31	1.089173
C11	C13	1.336986
C11	H33	1.086305
C13	C16	1.497959
C13	C15	1.499325
C14	H35	1.087755
C14	H34	1.088420
C15	H38	1.093136
C15	H36	1.093066
C15	H37	1.089661
C16	H40	1.088149
C16	H41	1.093021
C16	H39	1.092769
C17	C23	1.483438
C17	C19	1.482939
C17	C18	1.334215
C18	C20	1.482198
C18	C24	1.481424
C19	H43	1.094566
C19	H42	1.092217
C19	C21	1.529932
C20	H44	1.092397
C20	H45	1.094535
C20	C22	1.529638
C21	H46	1.093527
C21	H47	1.090420
C21	C22	1.527876
C22	H49	1.090454
C22	H48	1.093417

Solvation input


CPCM Dielectric	-0.03819117Eh
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	-1094.87022536	Eh
Nuclear Repulsion	2044.50437585	Eh
Electronic Energy	-3139.37460122	Eh
One Electron Energy	-5551.26980472	Eh
Two Electron Energy	2411.89520350	Eh
Potential Energy	-2184.90873811	Eh
Kinetic Energy	1090.03851275	Eh
Virial Ratio	2.00443261
Dispersion correction	-0.021765607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.35536	-22.50008	-1.14473
y	-13.60608	12.61820	-0.98788
z	-9.15208	7.68289	-1.46919
μ [Debye]			5.35880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87022536	Eh
Final Single Point Energy	-1094.89199097
CPCM Dielectric	-0.03819117	Eh
Nuclear Repulsion	2044.50437585	Eh
Dispersion correction	-0.021765607	Eh

Report data

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