Tetramethrin_1R_CONF171_gas

Title:	Tetramethrin_1R_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408375
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_1R_CONF171_gas
O	0.128447	0.400377	0.477633
O	1.661002	0.925635	2.010986
O	-2.462876	2.458201	-0.353307
O	-2.483401	-1.671041	1.561250
N	-2.144082	0.485983	0.805211
C	3.576211	0.971175	-0.467472
C	3.734793	-0.319215	0.276155
C	2.354640	0.127889	-0.136818
C	3.840552	2.268875	0.255014
C	3.966143	1.012904	-1.925046
C	4.331384	-1.528598	-0.344673
C	1.389226	0.531539	0.906599
C	5.622443	-1.856594	-0.283813
C	-0.887718	0.761891	1.405553
C	6.140700	-3.113375	-0.914029
C	6.650594	-1.018746	0.413412
C	-4.029190	0.620510	-0.507836
C	-4.034976	-0.588416	0.052964
C	-5.069721	1.140081	-1.429570
C	-5.095514	-1.610101	-0.132640
C	-5.953040	-0.015299	-1.906242
C	-6.328030	-0.956345	-0.760639
C	-2.814097	1.350877	-0.057760
C	-2.822032	-0.728054	0.903145
H	3.926452	-0.198596	1.338950
H	1.911296	-0.383993	-0.984467
H	3.248249	3.081299	-0.170776
H	4.892528	2.538887	0.142539
H	3.621604	2.215806	1.318034
H	5.038282	1.193084	-2.025188
H	3.442312	1.819811	-2.440188
H	3.745415	0.082068	-2.446084
H	3.655627	-2.194945	-0.872959
H	-0.825825	1.824319	1.642749
H	-0.796171	0.183004	2.324527
H	5.351827	-3.680240	-1.406853
H	6.604752	-3.764225	-0.168818
H	6.911205	-2.891383	-1.656594
H	7.098474	-1.566129	1.246650
H	6.246088	-0.086869	0.803708
H	7.468333	-0.767307	-0.266356
H	-5.666762	1.897239	-0.910765
H	-4.606223	1.657378	-2.272620
H	-4.715147	-2.415610	-0.769189
H	-5.340954	-2.079943	0.822352
H	-6.854103	0.378873	-2.378452
H	-5.420325	-0.579929	-2.676979
H	-7.014306	-1.726274	-1.116351
H	-6.865652	-0.393068	0.007818

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	1.338200
O1	C14	1.422786
O2	C12	1.203680
O3	C23	1.198695
O4	C24	1.198748
N5	C23	1.393442
N5	C14	1.419502
N5	C24	1.393949
C6	C10	1.509407
C6	C9	1.508604
C6	C8	1.520756
C6	C7	1.497744
C7	H25	1.086653
C7	C11	1.484572
C7	C8	1.508400
C8	H26	1.084936
C8	C12	1.477727
C9	H27	1.091857
C9	H28	1.091884
C9	H29	1.086631
C10	H32	1.089338
C10	H30	1.091776
C10	H31	1.091269
C11	C13	1.333461
C11	H33	1.086164
C13	C16	1.498401
C13	C15	1.498420
C14	H34	1.090342
C14	H35	1.089956
C15	H36	1.089281
C15	H38	1.092868
C15	H37	1.092835
C16	H41	1.092705
C16	H39	1.092937
C16	H40	1.088279
C17	C23	1.487432
C17	C19	1.483999
C17	C18	1.332679
C18	C24	1.487797
C18	C20	1.484261
C19	H43	1.092319
C19	H42	1.094945
C19	C21	1.530481
C20	H44	1.094860
C20	C22	1.529992
C20	H45	1.092246
C21	H46	1.090994
C21	H47	1.093905
C21	C22	1.529245
C22	H49	1.094004
C22	H48	1.091007

Total SCF energy

	Value	Units
Total Energy	-1094.85638364	Eh
Nuclear Repulsion	2025.89384464	Eh
Electronic Energy	-3120.75022829	Eh
One Electron Energy	-5513.58450961	Eh
Two Electron Energy	2392.83428132	Eh
Potential Energy	-2184.95098671	Eh
Kinetic Energy	1090.09460307	Eh
Virial Ratio	2.00436823
Dispersion correction	-0.022179759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.47507	-24.31575	-0.84068
y	-5.41047	4.99371	-0.41676
z	-12.16459	11.02645	-1.13814
μ [Debye]			3.74930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85638364	Eh
Final Single Point Energy	-1094.8785634
Nuclear Repulsion	2025.89384464	Eh
Dispersion correction	-0.022179759	Eh

Report data

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