Tetramethrin_RS_CONF63_gas

Title:	Tetramethrin_RS_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403758
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_CONF63_gas
O	1.179216	-1.037142	-0.503942
O	2.695925	-2.134621	-1.710283
O	-1.456692	0.259913	-2.351478
O	-1.249466	-2.295395	1.405837
N	-1.086150	-1.259007	-0.651154
C	3.549870	-0.193221	1.258986
C	3.217887	0.938739	0.346124
C	3.450670	-0.451160	-0.234461
C	4.950234	-0.250379	1.824936
C	2.514839	-0.729603	2.218169
C	1.908562	1.639416	0.386071
C	2.429670	-1.293910	-0.891424
C	1.310370	2.225898	-0.650223
C	0.146484	-1.813084	-1.090973
C	0.043300	3.008966	-0.479381
C	1.832549	2.155774	-2.051228
C	-2.818203	0.227738	-0.350916
C	-2.769073	-0.532991	0.742586
C	-3.794893	1.320672	-0.585403
C	-3.699134	-0.435247	1.895010
C	-4.494857	1.669437	0.729899
C	-4.907779	0.418499	1.506066
C	-1.733766	-0.196929	-1.276767
C	-1.635210	-1.486135	0.609773
H	4.052466	1.603004	0.131236
H	4.406780	-0.586601	-0.726875
H	5.690120	0.144418	1.127570
H	5.016562	0.336444	2.743129
H	5.234336	-1.276407	2.064533
H	2.581487	-0.189571	3.164830
H	1.493421	-0.643150	1.861065
H	2.700701	-1.783335	2.432044
H	1.443457	1.726225	1.363719
H	0.215603	-2.852491	-0.769195
H	0.191471	-1.769528	-2.178796
H	-0.338797	2.955695	0.539800
H	0.202023	4.063055	-0.721162
H	-0.733133	2.650747	-1.158414
H	1.105976	1.660250	-2.699559
H	1.986450	3.156515	-2.462504
H	2.773622	1.615210	-2.127832
H	-3.291775	2.194619	-1.005735
H	-4.521147	1.005079	-1.341356
H	-4.007565	-1.432007	2.218244
H	-3.172368	0.001802	2.749434
H	-3.819588	2.269813	1.346476
H	-5.367649	2.292566	0.530116
H	-5.587246	-0.179684	0.891965
H	-5.465741	0.698306	2.400870

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	1.334057
O1	C14	1.418882
O2	C12	1.203419
O3	C23	1.200199
O4	C24	1.198924
N5	C14	1.421207
N5	C23	1.392411
N5	C24	1.393912
C6	C9	1.511485
C6	C10	1.509645
C6	C8	1.518801
C6	C7	1.491598
C7	H25	1.088093
C7	C11	1.485556
C7	C8	1.524167
C8	H26	1.083957
C8	C12	1.477927
C9	H29	1.091263
C9	H28	1.091714
C9	H27	1.090695
C10	H30	1.091899
C10	H32	1.091164
C10	H31	1.085492
C11	H33	1.086119
C11	C13	1.332554
C13	C16	1.496798
C13	C15	1.499283
C14	H35	1.089624
C14	H34	1.090269
C15	H37	1.093048
C15	H38	1.091904
C15	H36	1.089755
C16	H40	1.092848
C16	H41	1.087978
C16	H39	1.092605
C17	C18	1.332992
C17	C23	1.487799
C17	C19	1.484390
C18	C20	1.484132
C18	C24	1.487201
C19	H42	1.092515
C19	H43	1.094764
C19	C21	1.530231
C20	H45	1.094776
C20	H44	1.092310
C20	C22	1.530027
C21	H47	1.090857
C21	H46	1.093895
C21	C22	1.528982
C22	H49	1.091003
C22	H48	1.093901

Total SCF energy

	Value	Units
Total Energy	-1094.84940125	Eh
Nuclear Repulsion	2214.49676594	Eh
Electronic Energy	-3309.34616720	Eh
One Electron Energy	-5890.63201206	Eh
Two Electron Energy	2581.28584486	Eh
Potential Energy	-2184.95310937	Eh
Kinetic Energy	1090.10370812	Eh
Virial Ratio	2.00435343
Dispersion correction	-0.028071850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60608	-3.89039	-1.28431
y	17.08165	-15.89892	1.18272
z	9.84473	-8.86824	0.97649
μ [Debye]			5.08476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84940125	Eh
Final Single Point Energy	-1094.8774731
Nuclear Repulsion	2214.49676594	Eh
Dispersion correction	-0.028071850	Eh

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