Tetramethrin_RS_CONF196_gas

Title:	Tetramethrin_RS_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407940
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_RS_CONF196_gas
O	0.637689	-1.454192	0.346748
O	1.954175	-0.253197	1.709058
O	-1.437068	0.957969	0.940149
O	-2.403353	-3.447714	0.349432
N	-1.609489	-1.342383	0.875371
C	3.901657	-0.043203	-0.681714
C	2.908629	1.045903	-0.935973
C	2.421929	-0.366012	-0.641344
C	4.638472	-0.597814	-1.878780
C	4.737315	-0.034012	0.574218
C	2.661477	2.172138	0.001617
C	1.691729	-0.653733	0.609070
C	3.487467	3.205553	0.165459
C	-0.314217	-1.671252	1.372483
C	3.147665	4.333210	1.092169
C	4.799705	3.340784	-0.545702
C	-3.365126	-0.151177	-0.017475
C	-3.644263	-1.442394	-0.194098
C	-4.232643	0.975295	-0.443619
C	-4.878384	-1.971479	-0.826121
C	-5.292497	0.459830	-1.418941
C	-5.916384	-0.852584	-0.941357
C	-2.040579	-0.037410	0.650621
C	-2.519808	-2.254009	0.346147
H	2.779319	1.310126	-1.983509
H	2.037753	-0.908930	-1.496878
H	5.530811	-0.004436	-2.089611
H	4.960209	-1.625092	-1.698889
H	4.021463	-0.595701	-2.778516
H	5.675869	0.487687	0.376841
H	4.251638	0.457876	1.410355
H	4.986373	-1.052548	0.877045
H	1.725446	2.167791	0.549812
H	-0.086071	-1.067069	2.248982
H	-0.311564	-2.726200	1.642856
H	2.191039	4.178981	1.589207
H	3.912343	4.448943	1.864471
H	3.100626	5.284342	0.555531
H	5.009032	2.508897	-1.215592
H	4.825574	4.260016	-1.136746
H	5.623219	3.410249	0.169345
H	-4.701831	1.425722	0.437199
H	-3.631191	1.767286	-0.895175
H	-4.632662	-2.377467	-1.812836
H	-5.268560	-2.814096	-0.250873
H	-6.067711	1.215022	-1.556281
H	-4.831840	0.305374	-2.398949
H	-6.713827	-1.157946	-1.620327
H	-6.384174	-0.694911	0.034788

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	C14	1.416112
O1	C12	1.349277
O2	C12	1.199700
O3	C23	1.199513
O4	C24	1.199377
N5	C14	1.425835
N5	C24	1.392774
N5	C23	1.392590
C6	C7	1.495628
C6	C8	1.515068
C6	C9	1.511111
C6	C10	1.508567
C7	C11	1.486124
C7	H25	1.088056
C7	C8	1.522231
C8	H26	1.083646
C8	C12	1.476317
C9	H27	1.092161
C9	H28	1.091410
C9	H29	1.090976
C10	H30	1.091793
C10	H32	1.091398
C10	H31	1.084878
C11	H33	1.084754
C11	C13	1.333060
C13	C15	1.498622
C13	C16	1.498668
C14	H34	1.088732
C14	H35	1.089047
C15	H37	1.092967
C15	H38	1.093090
C15	H36	1.089021
C16	H40	1.093156
C16	H39	1.088396
C16	H41	1.092837
C17	C23	1.487858
C17	C19	1.484292
C17	C18	1.332799
C18	C24	1.488282
C18	C20	1.484062
C19	H43	1.092198
C19	C21	1.529787
C19	H42	1.094926
C20	C22	1.530572
C20	H44	1.094903
C20	H45	1.092315
C21	C22	1.529625
C21	H47	1.093836
C21	H46	1.090933
C22	H49	1.093868
C22	H48	1.090945

Total SCF energy

	Value	Units
Total Energy	-1094.85104570	Eh
Nuclear Repulsion	2088.52459596	Eh
Electronic Energy	-3183.37564166	Eh
One Electron Energy	-5639.20774645	Eh
Two Electron Energy	2455.83210480	Eh
Potential Energy	-2184.94399575	Eh
Kinetic Energy	1090.09295005	Eh
Virial Ratio	2.00436485
Dispersion correction	-0.023701863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.72228	-17.72783	-1.00554
y	17.15461	-16.78058	0.37403
z	-9.40283	8.37889	-1.02394
μ [Debye]			3.76963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8510457	Eh
Final Single Point Energy	-1094.87474756
Nuclear Repulsion	2088.52459596	Eh
Dispersion correction	-0.023701863	Eh

Report data

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