Tetramethrin_1R_CONF165_water

Title:	Tetramethrin_1R_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415071
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_CONF165_water
O	0.210749	0.665333	-0.028886
O	1.792486	2.062156	0.694954
O	-2.339782	-0.132687	2.086173
O	-2.366840	1.680985	-2.079600
N	-2.055587	1.018203	0.108410
C	3.626373	0.229600	-1.101632
C	3.799358	-0.145032	0.338109
C	2.400936	-0.058171	-0.249171
C	3.963370	1.639067	-1.519848
C	3.922740	-0.787190	-2.177563
C	4.321169	-1.457076	0.766889
C	1.484420	1.004517	0.191898
C	5.259066	-1.634020	1.702377
C	-0.788875	1.606521	0.363505
C	5.729461	-3.005086	2.078828
C	5.901623	-0.490566	2.442567
C	-3.934899	-0.303222	0.272740
C	-3.938792	0.222885	-0.953156
C	-4.988797	-1.187071	0.825719
C	-4.986691	-0.005060	-1.977050
C	-6.230738	-1.111001	-0.063941
C	-5.875296	-1.174523	-1.548716
C	-2.715750	0.156375	0.978225
C	-2.727332	1.063671	-1.109100
H	4.061886	0.689240	0.981063
H	1.916499	-1.004249	-0.463877
H	4.996920	1.672311	-1.869514
H	3.873249	2.362332	-0.712819
H	3.328941	1.968134	-2.345084
H	3.596488	-1.792476	-1.914946
H	4.994882	-0.825466	-2.379586
H	3.420975	-0.512356	-3.107020
H	3.904291	-2.333485	0.279974
H	-0.696565	2.528138	-0.209794
H	-0.707043	1.839153	1.424559
H	5.573353	-3.194115	3.144219
H	6.803067	-3.111982	1.903233
H	5.215930	-3.786157	1.518316
H	5.184704	0.038775	3.073860
H	6.336603	0.247083	1.766565
H	6.700895	-0.843090	3.093992
H	-4.609829	-2.212584	0.877662
H	-5.224800	-0.899847	1.852730
H	-5.577338	0.908806	-2.095181
H	-4.530843	-0.196924	-2.951049
H	-6.912896	-1.922184	0.192373
H	-6.761585	-0.177229	0.141130
H	-6.784491	-1.178919	-2.150730
H	-5.357081	-2.114761	-1.756189

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	1.427954
O1	C12	1.336424
O2	C12	1.211020
O3	C23	1.205179
O4	C24	1.205364
N5	C14	1.419771
N5	C23	1.391093
N5	C24	1.391273
C6	C8	1.520262
C6	C9	1.508333
C6	C7	1.497707
C6	C10	1.509743
C7	C8	1.519219
C7	H25	1.085505
C7	C11	1.475669
C8	H26	1.084362
C8	C12	1.471003
C9	H28	1.087442
C9	H27	1.091603
C9	H29	1.091696
C10	H32	1.091417
C10	H31	1.091681
C10	H30	1.089040
C11	H33	1.085802
C11	C13	1.336450
C13	C15	1.497601
C13	C16	1.506070
C14	H35	1.089335
C14	H34	1.089298
C15	H38	1.089936
C15	H37	1.093110
C15	H36	1.093234
C16	H39	1.092111
C16	H40	1.091014
C16	H41	1.089708
C17	C19	1.482456
C17	C23	1.481642
C17	C18	1.334026
C18	C20	1.482704
C18	C24	1.482860
C19	H42	1.094528
C19	H43	1.092221
C19	C21	1.529607
C20	H44	1.094518
C20	C22	1.529945
C20	H45	1.092375
C21	H46	1.090438
C21	C22	1.528048
C21	H47	1.093519
C22	H49	1.093453
C22	H48	1.090447

Solvation input


CPCM Dielectric	-0.03704444Eh
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	-1094.87015681	Eh
Nuclear Repulsion	2027.68308304	Eh
Electronic Energy	-3122.55323986	Eh
One Electron Energy	-5517.48571246	Eh
Two Electron Energy	2394.93247260	Eh
Potential Energy	-2184.90208749	Eh
Kinetic Energy	1090.03193068	Eh
Virial Ratio	2.00443861
Dispersion correction	-0.021547065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17606	-22.51497	-1.33891
y	-13.16958	11.65239	-1.51718
z	-1.70934	1.02180	-0.68754
μ [Debye]			5.43209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87015681	Eh
Final Single Point Energy	-1094.89170388
CPCM Dielectric	-0.03704444	Eh
Nuclear Repulsion	2027.68308304	Eh
Dispersion correction	-0.021547065	Eh

Report data

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