Tetramethrin_1R_CONF146_gas

Title:	Tetramethrin_1R_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415196
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_CONF146_gas
O	0.127504	0.945715	-0.101274
O	1.601912	2.267157	0.932293
O	-2.294655	0.110909	2.119382
O	-2.589173	1.668685	-2.146204
N	-2.148899	1.147253	0.060648
C	3.719853	0.486388	-0.545259
C	3.524827	-0.042559	0.840741
C	2.317900	0.194269	-0.035099
C	4.203702	1.904514	-0.719432
C	4.221524	-0.449746	-1.618116
C	3.863850	-1.434584	1.236145
C	1.358082	1.257176	0.325838
C	5.093999	-1.883077	1.487465
C	-0.922643	1.840004	0.242625
C	5.336677	-3.301225	1.906904
C	6.318858	-1.026735	1.384603
C	-3.862453	-0.364330	0.337872
C	-3.947869	0.091340	-0.911626
C	-4.788544	-1.346912	0.954023
C	-4.971210	-0.325015	-1.902511
C	-6.031094	-1.501735	0.074870
C	-5.672845	-1.592018	-1.408825
C	-2.697051	0.277695	1.002455
C	-2.845113	1.063122	-1.143752
H	3.645390	0.704665	1.621923
H	1.858792	-0.691958	-0.459999
H	3.882940	2.312095	-1.679877
H	5.295660	1.919333	-0.707157
H	3.852407	2.572692	0.062021
H	5.313259	-0.470719	-1.626501
H	3.888798	-0.116199	-2.602333
H	3.878606	-1.473037	-1.473507
H	3.031804	-2.123866	1.346895
H	-0.904397	2.715307	-0.407073
H	-0.837064	2.159754	1.280463
H	5.823322	-3.344523	2.884281
H	6.002528	-3.809121	1.204779
H	4.412331	-3.874160	1.967894
H	6.830417	-0.968486	2.348630
H	6.099073	-0.010863	1.061835
H	7.035435	-1.456756	0.680427
H	-4.271858	-2.305116	1.070252
H	-5.057087	-1.033171	1.965187
H	-5.691877	0.487197	-2.043192
H	-4.510219	-0.483190	-2.880008
H	-6.591216	-2.386620	0.380254
H	-6.692691	-0.645520	0.234415
H	-6.570231	-1.772843	-2.002009
H	-5.015762	-2.451453	-1.569896

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	1.421558
O1	C12	1.339311
O2	C12	1.203039
O3	C23	1.198860
O4	C24	1.198800
N5	C14	1.420114
N5	C23	1.394131
N5	C24	1.393690
C6	C8	1.520220
C6	C7	1.496267
C6	C9	1.508485
C6	C10	1.509650
C7	H25	1.087715
C7	C8	1.509919
C7	C11	1.486275
C8	H26	1.084767
C8	C12	1.476922
C9	H28	1.092128
C9	H27	1.091543
C9	H29	1.086526
C10	H30	1.091969
C10	H31	1.091166
C10	H32	1.088866
C11	H33	1.086129
C11	C13	1.333257
C13	C16	1.498059
C13	C15	1.498655
C14	H35	1.089345
C14	H34	1.090227
C15	H36	1.092687
C15	H38	1.089215
C15	H37	1.092838
C16	H39	1.092901
C16	H41	1.092824
C16	H40	1.088338
C17	C18	1.332733
C17	C19	1.484168
C17	C23	1.487289
C18	C24	1.488057
C18	C20	1.484059
C19	H42	1.094819
C19	H43	1.092246
C19	C21	1.529971
C20	H45	1.092260
C20	C22	1.530135
C20	H44	1.094916
C21	H47	1.093741
C21	C22	1.529001
C21	H46	1.090879
C22	H49	1.093769
C22	H48	1.090810

Total SCF energy

	Value	Units
Total Energy	-1094.85554123	Eh
Nuclear Repulsion	2036.67792418	Eh
Electronic Energy	-3131.53346541	Eh
One Electron Energy	-5535.15431400	Eh
Two Electron Energy	2403.62084858	Eh
Potential Energy	-2184.95679682	Eh
Kinetic Energy	1090.10125559	Eh
Virial Ratio	2.00436132
Dispersion correction	-0.022542834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.47496	-24.21817	-0.74320
y	-15.82356	14.52071	-1.30285
z	-1.67730	1.22330	-0.45401
μ [Debye]			3.98333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85554123	Eh
Final Single Point Energy	-1094.87808407
Nuclear Repulsion	2036.67792418	Eh
Dispersion correction	-0.022542834	Eh

Report data

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