Tetramethrin_RR_CONF68_gas

Title:	Tetramethrin_RR_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414980
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_CONF68_gas
O	-0.238065	1.178297	0.263467
O	-1.555710	0.856709	2.050617
O	2.828299	2.797733	-0.768847
O	1.798046	-0.916882	1.645136
N	2.035341	1.145566	0.638756
C	-2.578677	-1.474997	0.181405
C	-3.602207	-0.382286	0.291516
C	-2.180385	-0.033248	-0.080285
C	-2.127560	-2.170665	1.443074
C	-2.590475	-2.389076	-1.020469
C	-4.678504	-0.197815	-0.700326
C	-1.331882	0.699988	0.881705
C	-5.976827	-0.015292	-0.449404
C	0.802551	1.725811	1.055255
C	-6.955317	0.167193	-1.571642
C	-6.585880	0.025319	0.919401
C	3.934289	0.654665	-0.565238
C	3.637270	-0.432306	0.146491
C	5.106165	0.789863	-1.466117
C	4.416910	-1.695011	0.143717
C	6.094877	-0.345844	-1.193122
C	5.389235	-1.693398	-1.037615
C	2.905957	1.697370	-0.298735
C	2.395883	-0.169386	0.922219
H	-3.853183	-0.120973	1.313438
H	-1.987999	0.207183	-1.120428
H	-1.088631	-2.495749	1.359972
H	-2.206506	-1.541275	2.325933
H	-2.742240	-3.057001	1.610572
H	-3.319834	-3.189287	-0.883068
H	-2.840111	-1.874654	-1.947326
H	-1.610810	-2.850528	-1.155398
H	-4.372219	-0.207140	-1.742453
H	0.633273	1.525882	2.111959
H	0.854885	2.800992	0.888941
H	-6.473294	0.130056	-2.547916
H	-7.727996	-0.605600	-1.549413
H	-7.472832	1.126457	-1.490165
H	-7.099412	0.975609	1.084753
H	-7.341370	-0.757239	1.025113
H	-5.865927	-0.105243	1.723676
H	4.766069	0.767408	-2.506608
H	5.578779	1.765397	-1.332278
H	4.957681	-1.787696	1.091237
H	3.745231	-2.555414	0.102966
H	6.829156	-0.397092	-1.998319
H	6.652944	-0.123910	-0.278837
H	6.124460	-2.489561	-0.912148
H	4.839593	-1.921101	-1.955514

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	1.344408
O1	C14	1.417597
O2	C12	1.200423
O3	C23	1.199097
O4	C24	1.199487
N5	C23	1.393323
N5	C14	1.424755
N5	C24	1.392638
C6	C9	1.509725
C6	C7	1.501251
C6	C10	1.510027
C6	C8	1.518472
C7	C11	1.475193
C7	C8	1.510510
C7	H25	1.084250
C8	C12	1.477504
C8	H26	1.084766
C9	H29	1.091549
C9	H28	1.087108
C9	H27	1.091769
C10	H31	1.089042
C10	H32	1.091278
C10	H30	1.091412
C11	C13	1.334885
C11	H33	1.086244
C13	C15	1.500054
C13	C16	1.498740
C14	H35	1.089226
C14	H34	1.088692
C15	H36	1.089420
C15	H38	1.092999
C15	H37	1.093040
C16	H41	1.087307
C16	H39	1.092752
C16	H40	1.092857
C17	C23	1.488531
C17	C19	1.484303
C17	C18	1.332773
C18	C20	1.484005
C18	C24	1.487253
C19	H42	1.094893
C19	H43	1.092220
C19	C21	1.530329
C20	H44	1.094905
C20	C22	1.530021
C20	H45	1.092294
C21	H47	1.093897
C21	H46	1.090933
C21	C22	1.529057
C22	H49	1.093843
C22	H48	1.090951

Total SCF energy

	Value	Units
Total Energy	-1094.85551894	Eh
Nuclear Repulsion	2059.13155861	Eh
Electronic Energy	-3153.98707755	Eh
One Electron Energy	-5580.13911127	Eh
Two Electron Energy	2426.15203372	Eh
Potential Energy	-2184.95358398	Eh
Kinetic Energy	1090.09806504	Eh
Virial Ratio	2.00436424
Dispersion correction	-0.022331699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.05801	21.02319	0.96518
y	-15.59750	14.74427	-0.85323
z	-8.03938	7.12674	-0.91264
μ [Debye]			4.01290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85551894	Eh
Final Single Point Energy	-1094.87785064
Nuclear Repulsion	2059.13155861	Eh
Dispersion correction	-0.022331699	Eh

Report data

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