Tetramethrin_RR_CONF118_gas

Title:	Tetramethrin_RR_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464171
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_CONF118_gas
O	-0.405976	0.933155	-0.403016
O	-1.838121	1.851129	1.061410
O	2.762985	1.634367	-2.061732
O	1.532118	0.221965	2.084809
N	1.847487	1.190555	0.013922
C	-2.773090	-1.192002	1.066199
C	-3.806387	-0.290175	0.474993
C	-2.385784	-0.207103	-0.026523
C	-2.320806	-0.957971	2.487486
C	-2.750864	-2.646064	0.660323
C	-4.887487	-0.805590	-0.404536
C	-1.555794	0.971876	0.293180
C	-5.362591	-0.188920	-1.487362
C	0.603772	1.877359	-0.092271
C	-6.476065	-0.780749	-2.297674
C	-4.844722	1.127787	-1.979978
C	3.854647	0.174705	-0.469019
C	3.494275	-0.241671	0.744687
C	5.101980	-0.218653	-1.170691
C	4.286218	-1.156711	1.604149
C	5.733873	-1.417130	-0.458937
C	5.713447	-1.255870	1.061537
C	2.801889	1.086579	-0.995446
C	2.185261	0.373757	1.090196
H	-4.089883	0.542434	1.115021
H	-2.178947	-0.655114	-0.992193
H	-2.420605	0.080237	2.795743
H	-2.921366	-1.563802	3.168475
H	-1.275859	-1.244297	2.619720
H	-3.054565	-2.794473	-0.375951
H	-1.747476	-3.059430	0.775262
H	-3.422798	-3.232731	1.290625
H	-5.340355	-1.748522	-0.110605
H	0.380013	2.390733	0.841617
H	0.682231	2.604817	-0.899659
H	-6.172047	-0.923143	-3.337724
H	-6.800138	-1.744905	-1.907749
H	-7.343957	-0.117040	-2.316026
H	-5.659610	1.850562	-2.066952
H	-4.088650	1.559711	-1.328560
H	-4.413393	1.027122	-2.979453
H	4.893028	-0.446196	-2.218368
H	5.791465	0.631886	-1.184940
H	4.279197	-0.807323	2.639188
H	3.807608	-2.141584	1.621286
H	5.189077	-2.325142	-0.732263
H	6.758222	-1.555030	-0.807269
H	6.265113	-0.352457	1.336969
H	6.231758	-2.091214	1.534267

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	1.344719
O1	C14	1.416924
O2	C12	1.201238
O3	C23	1.199396
O4	C24	1.199538
N5	C24	1.392701
N5	C14	1.424712
N5	C23	1.393025
C6	C10	1.509810
C6	C9	1.509764
C6	C7	1.493492
C6	C8	1.521208
C7	H25	1.087770
C7	C8	1.508818
C7	C11	1.485934
C8	C12	1.476850
C8	H26	1.084442
C9	H28	1.091535
C9	H27	1.087593
C9	H29	1.091505
C10	H31	1.091270
C10	H32	1.092224
C10	H30	1.090011
C11	H33	1.086557
C11	C13	1.333611
C13	C16	1.498191
C13	C15	1.498897
C14	H34	1.088930
C14	H35	1.089599
C15	H36	1.092889
C15	H37	1.089340
C15	H38	1.092741
C16	H40	1.087451
C16	H41	1.093219
C16	H39	1.092708
C17	C19	1.484222
C17	C23	1.488939
C17	C18	1.332786
C18	C20	1.484300
C18	C24	1.487160
C19	H43	1.094993
C19	H42	1.092275
C19	C21	1.530434
C20	H44	1.092441
C20	H45	1.095142
C20	C22	1.530112
C21	C22	1.529138
C21	H47	1.090707
C21	H46	1.093616
C22	H48	1.093779
C22	H49	1.090834

Total SCF energy

	Value	Units
Total Energy	-1094.85444078	Eh
Nuclear Repulsion	2077.73768661	Eh
Electronic Energy	-3172.59212739	Eh
One Electron Energy	-5617.40383161	Eh
Two Electron Energy	2444.81170422	Eh
Potential Energy	-2184.94555159	Eh
Kinetic Energy	1090.09111081	Eh
Virial Ratio	2.00436966
Dispersion correction	-0.023222188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.66786	16.78779	1.11993
y	-15.44480	14.32586	-1.11894
z	-2.17982	1.90921	-0.27061
μ [Debye]			4.08234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85444078	Eh
Final Single Point Energy	-1094.87766297
Nuclear Repulsion	2077.73768661	Eh
Dispersion correction	-0.023222188	Eh

Report data

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