Tetramethrin_RR_CONF83_water

Title:	Tetramethrin_RR_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464387
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_RR_CONF83_water
O	-0.428137	1.711928	1.323180
O	-0.466038	1.519360	-0.904797
O	2.501420	2.351632	-1.151346
O	1.729912	-0.094555	2.604790
N	1.876430	1.413963	0.868462
C	-3.502880	0.900649	-0.488545
C	-2.779052	-0.406534	-0.511173
C	-2.293192	0.691728	0.411753
C	-3.435280	1.788902	-1.706200
C	-4.829322	0.977842	0.227094
C	-3.353973	-1.641243	0.081594
C	-0.995780	1.337275	0.166097
C	-4.079707	-2.534333	-0.596012
C	0.854283	2.321815	1.286474
C	-4.615611	-3.767449	0.064092
C	-4.420950	-2.387065	-2.046819
C	3.376844	0.224101	-0.412783
C	3.149770	-0.499203	0.684385
C	4.287869	-0.162305	-1.516747
C	3.770581	-1.811702	0.984772
C	4.626076	-1.649315	-1.397055
C	4.952111	-2.046905	0.041918
C	2.561302	1.460694	-0.342266
C	2.182829	0.234054	1.536054
H	-2.159523	-0.552910	-1.392790
H	-2.530566	0.558906	1.461859
H	-2.544469	1.626799	-2.308338
H	-4.298501	1.585127	-2.343052
H	-3.473884	2.844828	-1.431961
H	-5.629546	0.603457	-0.415472
H	-4.844594	0.396402	1.148635
H	-5.067060	2.012086	0.482845
H	-3.166107	-1.816403	1.137019
H	1.034696	2.648879	2.306937
H	0.869796	3.193601	0.633285
H	-5.705021	-3.809420	-0.011993
H	-4.237756	-4.669215	-0.424609
H	-4.347863	-3.818598	1.119261
H	-4.021082	-3.223125	-2.626616
H	-5.504519	-2.407173	-2.187936
H	-4.045907	-1.463924	-2.486389
H	3.831603	0.059622	-2.484179
H	5.196010	0.446787	-1.463008
H	4.089044	-1.854485	2.028813
H	3.017357	-2.597213	0.866654
H	3.776972	-2.239503	-1.753035
H	5.467525	-1.885044	-2.049494
H	5.810741	-1.466400	0.390729
H	5.245847	-3.096360	0.081789

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	1.342172
O1	C14	1.420532
O2	C12	1.208551
O3	C23	1.204976
O4	C24	1.206364
N5	C24	1.389872
N5	C14	1.429585
N5	C23	1.391796
C6	C7	1.494378
C6	C9	1.508724
C6	C10	1.509154
C6	C8	1.522343
C7	C8	1.514606
C7	H25	1.087424
C7	C11	1.485400
C8	C12	1.469815
C8	H26	1.084763
C9	H29	1.091640
C9	H27	1.087378
C9	H28	1.091904
C10	H30	1.092435
C10	H32	1.091599
C10	H31	1.089745
C11	H33	1.086230
C11	C13	1.335459
C13	C16	1.497657
C13	C15	1.497834
C14	H35	1.089453
C14	H34	1.086676
C15	H37	1.093062
C15	H38	1.089810
C15	H36	1.092870
C16	H41	1.089068
C16	H40	1.092904
C16	H39	1.093186
C17	C23	1.482985
C17	C19	1.482570
C17	C18	1.333607
C18	C20	1.482664
C18	C24	1.482559
C19	H42	1.092408
C19	C21	1.529676
C19	H43	1.094806
C20	H44	1.092369
C20	H45	1.094681
C20	C22	1.529806
C21	C22	1.528077
C21	H46	1.093628
C21	H47	1.090542
C22	H48	1.093572
C22	H49	1.090517

Solvation input


CPCM Dielectric	-0.03961285Eh
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	-1094.86814060	Eh
Nuclear Repulsion	2104.98022058	Eh
Electronic Energy	-3199.84836118	Eh
One Electron Energy	-5672.74766909	Eh
Two Electron Energy	2472.89930791	Eh
Potential Energy	-2184.90522764	Eh
Kinetic Energy	1090.03708704	Eh
Virial Ratio	2.00443201
Dispersion correction	-0.023477162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.85924	21.96756	0.10832
y	-18.00750	16.61827	-1.38923
z	-10.10226	10.17580	0.07354
μ [Debye]			3.54680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8681406	Eh
Final Single Point Energy	-1094.89161777
CPCM Dielectric	-0.03961285	Eh
Nuclear Repulsion	2104.98022058	Eh
Dispersion correction	-0.023477162	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License