Tetramethrin_RS_CONF67_water

Title:	Tetramethrin_RS_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464583
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF67_water
O	1.120365	-1.718384	-1.010922
O	1.822769	-1.532417	1.111358
O	-1.640783	-1.462785	-2.792743
O	-1.158165	-1.108433	1.712591
N	-1.172741	-1.629229	-0.540632
C	4.167516	0.178314	-0.016343
C	3.018552	1.115565	0.102438
C	2.842280	-0.229737	-0.625604
C	5.230558	0.519132	-1.035075
C	4.728848	-0.514970	1.200445
C	2.338996	1.398199	1.388475
C	1.921258	-1.212423	-0.047836
C	1.085690	1.851994	1.477170
C	-0.020624	-2.471626	-0.634658
C	0.458684	2.174858	2.797150
C	0.230830	2.075076	0.261235
C	-2.835587	-0.149129	-1.148835
C	-2.683451	-0.038989	0.171268
C	-3.830201	0.594007	-1.959603
C	-3.462133	0.868532	1.047374
C	-4.864150	1.233979	-1.031542
C	-4.212083	1.886104	0.186350
C	-1.847958	-1.131244	-1.652023
C	-1.598598	-0.954676	0.600702
H	3.014425	1.944581	-0.601061
H	2.784729	-0.159158	-1.705081
H	5.984605	1.175695	-0.597558
H	5.737211	-0.382012	-1.385534
H	4.812487	1.027030	-1.904960
H	3.997962	-0.713411	1.978607
H	5.184772	-1.466529	0.922114
H	5.511983	0.106391	1.638875
H	2.909755	1.253703	2.300516
H	0.119262	-3.000207	0.305596
H	-0.178113	-3.203033	-1.422350
H	-0.425193	1.554611	2.969658
H	1.146852	2.024143	3.628828
H	0.115478	3.212395	2.823890
H	0.566390	2.948130	-0.304650
H	0.257330	1.228353	-0.427877
H	-0.810221	2.253253	0.531697
H	-3.316044	1.355767	-2.553932
H	-4.310126	-0.075582	-2.677029
H	-4.160247	0.279514	1.650482
H	-2.798633	1.369993	1.756613
H	-5.444183	1.972483	-1.585840
H	-5.569068	0.467576	-0.697394
H	-4.968307	2.387517	0.791116
H	-3.513019	2.657998	-0.148065

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	1.350911
O1	C14	1.418028
O2	C12	1.206577
O3	C23	1.205854
O4	C24	1.205786
N5	C14	1.430331
N5	C24	1.392487
N5	C23	1.392515
C6	C10	1.508744
C6	C8	1.514581
C6	C9	1.511301
C6	C7	1.487503
C7	H25	1.087288
C7	C11	1.481745
C7	C8	1.539790
C8	C12	1.465527
C8	H26	1.083312
C9	H29	1.090616
C9	H28	1.091595
C9	H27	1.091367
C10	H32	1.091609
C10	H31	1.091238
C10	H30	1.085868
C11	H33	1.085571
C11	C13	1.335879
C13	C16	1.503013
C13	C15	1.496571
C14	H34	1.087678
C14	H35	1.086378
C15	H37	1.089944
C15	H38	1.093155
C15	H36	1.093482
C16	H39	1.093183
C16	H40	1.092024
C16	H41	1.090268
C17	C19	1.482853
C17	C23	1.480932
C17	C18	1.333397
C18	C24	1.483173
C18	C20	1.482397
C19	H42	1.094469
C19	C21	1.529677
C19	H43	1.092418
C20	H45	1.093030
C20	C22	1.529457
C20	H44	1.094552
C21	C22	1.527652
C21	H46	1.090446
C21	H47	1.093589
C22	H49	1.093775
C22	H48	1.090427

Solvation input


CPCM Dielectric	-0.04432815Eh
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	-1094.86595429	Eh
Nuclear Repulsion	2218.06656010	Eh
Electronic Energy	-3312.93251438	Eh
One Electron Energy	-5898.80989353	Eh
Two Electron Energy	2585.87737914	Eh
Potential Energy	-2184.90490900	Eh
Kinetic Energy	1090.03895472	Eh
Virial Ratio	2.00442828
Dispersion correction	-0.028492296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.19120	-7.41854	-1.22734
y	19.52638	-17.83727	1.68911
z	5.29245	-6.15391	-0.86146
μ [Debye]			5.74107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86595429	Eh
Final Single Point Energy	-1094.89444658
CPCM Dielectric	-0.04432815	Eh
Nuclear Repulsion	2218.0665601	Eh
Dispersion correction	-0.028492296	Eh

Report data

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