Tetramethrin_RR_CONF16_water

Title:	Tetramethrin_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444004
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_CONF16_water
O	-0.590596	1.862925	1.216876
O	-0.250892	-0.321434	1.561007
O	2.720091	0.143026	2.322179
O	1.138805	2.627473	-1.141085
N	1.734130	1.625702	0.848204
C	-2.350206	-0.140671	-0.900532
C	-2.858189	-0.933562	0.273579
C	-2.265810	0.432827	0.504232
C	-1.095965	-0.608837	-1.597376
C	-3.334338	0.521515	-1.832191
C	-4.297250	-1.150231	0.524910
C	-0.952894	0.574449	1.156917
C	-4.859521	-2.342185	0.744640
C	0.713435	2.181098	1.683043
C	-6.326998	-2.468934	1.015025
C	-4.072755	-3.627058	0.744291
C	3.264359	0.143466	-0.033572
C	2.809166	0.877954	-1.049362
C	4.281860	-0.929202	-0.145537
C	3.251841	0.755423	-2.459189
C	4.456805	-1.309872	-1.616912
C	4.532084	-0.079965	-2.520632
C	2.577721	0.576952	1.207199
C	1.799977	1.827985	-0.525263
H	-2.213030	-1.758900	0.558261
H	-2.955721	1.246554	0.702540
H	-0.410621	-1.140588	-0.938809
H	-1.357388	-1.289288	-2.410019
H	-0.556655	0.233235	-2.036960
H	-4.205989	0.917283	-1.313053
H	-2.860800	1.350519	-2.361132
H	-3.687540	-0.189202	-2.581821
H	-4.930784	-0.268270	0.539808
H	0.872039	1.838668	2.705043
H	0.756126	3.266717	1.668444
H	-6.506830	-2.936941	1.986511
H	-6.832015	-1.503102	1.007722
H	-6.809146	-3.110042	0.272418
H	-3.333526	-3.652391	1.547695
H	-4.724352	-4.489405	0.881201
H	-3.530351	-3.775493	-0.190823
H	5.226884	-0.575473	0.278749
H	3.988823	-1.796357	0.450581
H	2.453953	0.287773	-3.045099
H	3.408330	1.743734	-2.897114
H	5.356964	-1.914291	-1.732628
H	3.615661	-1.935833	-1.927187
H	4.719841	-0.383808	-3.550711
H	5.379619	0.540243	-2.216758

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	1.339786
O1	C14	1.420930
O2	C12	1.207767
O3	C23	1.204882
O4	C24	1.206468
N5	C24	1.389844
N5	C23	1.392982
N5	C14	1.430818
C6	C7	1.505078
C6	C8	1.519666
C6	C10	1.508309
C6	C9	1.509269
C7	C8	1.507028
C7	H25	1.085567
C7	C11	1.476824
C8	C12	1.473025
C8	H26	1.085106
C9	H29	1.092325
C9	H28	1.091670
C9	H27	1.089112
C10	H31	1.091451
C10	H30	1.088996
C10	H32	1.091703
C11	C13	1.336108
C11	H33	1.086021
C13	C15	1.497552
C13	C16	1.506619
C14	H34	1.089448
C14	H35	1.086556
C15	H37	1.089921
C15	H36	1.093232
C15	H38	1.093138
C16	H41	1.091180
C16	H39	1.092044
C16	H40	1.089479
C17	C19	1.482721
C17	C23	1.482867
C17	C18	1.333605
C18	C24	1.481790
C18	C20	1.482763
C19	H42	1.094629
C19	H43	1.092330
C19	C21	1.529856
C20	H44	1.094812
C20	H45	1.092257
C20	C22	1.529925
C21	C22	1.528086
C21	H47	1.093445
C21	H46	1.090412
C22	H48	1.090246
C22	H49	1.093304

Solvation input


CPCM Dielectric	-0.03963556Eh
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	-1094.86738187	Eh
Nuclear Repulsion	2144.41284041	Eh
Electronic Energy	-3239.28022227	Eh
One Electron Energy	-5751.43981519	Eh
Two Electron Energy	2512.15959292	Eh
Potential Energy	-2184.90960191	Eh
Kinetic Energy	1090.04222004	Eh
Virial Ratio	2.00442658
Dispersion correction	-0.025056212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65113	17.98947	0.33834
y	-18.30306	18.02744	-0.27562
z	-13.81641	12.25787	-1.55854
μ [Debye]			4.11386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86738187	Eh
Final Single Point Energy	-1094.89243808
CPCM Dielectric	-0.03963556	Eh
Nuclear Repulsion	2144.41284041	Eh
Dispersion correction	-0.025056212	Eh

Report data

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