Tetramethrin_1R_CONF151_gas

Title:	Tetramethrin_1R_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404235
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_CONF151_gas
O	0.117256	0.813604	0.048747
O	1.602209	2.166466	1.022717
O	-2.456684	0.083271	2.180612
O	-2.473499	1.607099	-2.108690
N	-2.158498	1.083809	0.119986
C	3.668010	0.396664	-0.542190
C	3.592180	-0.065469	0.878375
C	2.317853	0.081194	0.084415
C	4.078655	1.821506	-0.820664
C	4.128028	-0.573894	-1.602878
C	4.024055	-1.417032	1.319967
C	1.352986	1.139495	0.447339
C	5.291134	-1.806132	1.465897
C	-0.919841	1.735945	0.358535
C	5.633923	-3.180588	1.955120
C	6.464715	-0.921928	1.173865
C	-3.955822	-0.338867	0.328805
C	-3.960223	0.106940	-0.927057
C	-4.959616	-1.264685	0.910065
C	-4.958446	-0.265242	-1.960479
C	-6.173343	-1.348590	-0.017532
C	-5.761172	-1.478041	-1.484342
C	-2.793685	0.253859	1.042720
C	-2.802117	1.022467	-1.114885
H	3.735861	0.726351	1.610265
H	1.861191	-0.837799	-0.267014
H	5.164085	1.871520	-0.931741
H	3.793759	2.508346	-0.028047
H	3.639276	2.181845	-1.752694
H	3.738746	-0.283514	-2.580186
H	3.808073	-1.595134	-1.401700
H	5.217888	-0.581050	-1.668709
H	3.236751	-2.123258	1.568061
H	-0.848202	2.617325	-0.279233
H	-0.868457	2.042348	1.402911
H	6.212467	-3.134130	2.881135
H	6.251786	-3.714082	1.228465
H	4.745288	-3.780914	2.146454
H	6.174600	0.064627	0.817672
H	7.113699	-1.375713	0.420471
H	7.077777	-0.788030	2.068722
H	-4.504685	-2.251349	1.045459
H	-5.247997	-0.933507	1.910150
H	-5.618848	0.587330	-2.149593
H	-4.461577	-0.469375	-2.911534
H	-6.802174	-2.191996	0.271294
H	-6.783558	-0.449488	0.108364
H	-6.643470	-1.606685	-2.112910
H	-5.156276	-2.380585	-1.610313

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	1.422059
O1	C12	1.338697
O2	C12	1.203263
O3	C23	1.198945
O4	C24	1.198930
N5	C14	1.420020
N5	C23	1.394173
N5	C24	1.393885
C6	C8	1.521538
C6	C7	1.495768
C6	C9	1.508758
C6	C10	1.509523
C7	H25	1.087790
C7	C8	1.508573
C7	C11	1.486015
C8	H26	1.084708
C8	C12	1.477391
C9	H27	1.092244
C9	H29	1.091594
C9	H28	1.086810
C10	H32	1.091870
C10	H30	1.091326
C10	H31	1.088933
C11	C13	1.333485
C11	H33	1.086349
C13	C15	1.498657
C13	C16	1.498129
C14	H35	1.089607
C14	H34	1.090280
C15	H36	1.092875
C15	H38	1.089345
C15	H37	1.092885
C16	H40	1.093025
C16	H41	1.092951
C16	H39	1.088270
C17	C19	1.484117
C17	C23	1.487132
C17	C18	1.332649
C18	C24	1.488180
C18	C20	1.484227
C19	H42	1.094897
C19	H43	1.092251
C19	C21	1.529905
C20	H45	1.092270
C20	C22	1.530345
C20	H44	1.094885
C21	H47	1.093891
C21	C22	1.529109
C21	H46	1.090955
C22	H49	1.093779
C22	H48	1.090916

Total SCF energy

	Value	Units
Total Energy	-1094.85578637	Eh
Nuclear Repulsion	2033.28751907	Eh
Electronic Energy	-3128.14330543	Eh
One Electron Energy	-5528.36703311	Eh
Two Electron Energy	2400.22372767	Eh
Potential Energy	-2184.94997537	Eh
Kinetic Energy	1090.09418900	Eh
Virial Ratio	2.00436806
Dispersion correction	-0.022572188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61825	-24.38153	-0.76327
y	-14.88046	13.64839	-1.23208
z	-2.85993	2.32973	-0.53020
μ [Debye]			3.92270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85578637	Eh
Final Single Point Energy	-1094.87835856
Nuclear Repulsion	2033.28751907	Eh
Dispersion correction	-0.022572188	Eh

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