Tetramethrin_1R_CONF10_gas

Title:	Tetramethrin_1R_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415202
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_CONF10_gas
O	0.523254	1.751126	-1.451995
O	0.282879	-0.474514	-1.389330
O	-1.490419	2.657128	0.683373
O	-2.626977	-0.239686	-2.641133
N	-1.810191	1.400350	-1.227654
C	2.267688	0.066119	1.037409
C	2.906588	-0.734102	-0.062228
C	2.205004	0.550323	-0.402006
C	1.028782	-0.472067	1.710576
C	3.150647	0.863398	1.964616
C	4.378004	-0.833968	-0.218798
C	0.921892	0.510789	-1.134658
C	5.122612	-1.875970	0.153976
C	-0.756312	1.921182	-2.037144
C	6.602517	-1.902197	-0.080906
C	4.565190	-3.094499	0.824076
C	-2.977882	0.750143	0.644950
C	-3.293105	-0.111265	-0.321088
C	-3.504626	0.710223	2.031841
C	-4.215074	-1.263908	-0.167229
C	-4.698816	-0.243822	2.101924
C	-4.443737	-1.533665	1.321410
C	-2.010426	1.742344	0.105998
C	-2.564476	0.269949	-1.559995
H	2.348421	-1.620407	-0.349385
H	2.821128	1.417548	-0.616137
H	0.397567	0.344241	2.070228
H	1.311349	-1.074365	2.576236
H	0.428950	-1.099685	1.054748
H	3.515014	0.233748	2.778576
H	2.594564	1.692794	2.404539
H	4.023486	1.275985	1.460160
H	4.878178	0.008247	-0.688510
H	-0.821115	1.437888	-3.013143
H	-0.857727	2.997665	-2.154615
H	7.148688	-2.027452	0.857473
H	6.959233	-0.990333	-0.558136
H	6.882617	-2.744789	-0.718217
H	4.763686	-3.991799	0.232574
H	3.492414	-3.036126	0.995470
H	5.045780	-3.251055	1.793341
H	-2.707592	0.384287	2.708519
H	-3.780988	1.713405	2.364050
H	-5.161479	-1.043731	-0.671795
H	-3.807610	-2.143024	-0.670923
H	-4.928105	-0.473099	3.143672
H	-5.582013	0.255146	1.692572
H	-5.281625	-2.220749	1.448658
H	-3.564012	-2.037240	1.732858

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	1.340914
O1	C14	1.417254
O2	C12	1.201673
O3	C23	1.200250
O4	C24	1.196868
N5	C24	1.399001
N5	C23	1.391288
N5	C14	1.427305
C6	C7	1.502581
C6	C10	1.508305
C6	C9	1.509200
C6	C8	1.519967
C7	C8	1.502470
C7	H25	1.086069
C7	C11	1.483089
C8	H26	1.085145
C8	C12	1.478079
C9	H29	1.088032
C9	H28	1.091776
C9	H27	1.092767
C10	H32	1.089290
C10	H30	1.091675
C10	H31	1.091173
C11	C13	1.333855
C11	H33	1.086338
C13	C15	1.498658
C13	C16	1.498188
C14	H35	1.087612
C14	H34	1.091030
C15	H37	1.089262
C15	H38	1.092970
C15	H36	1.092953
C16	H39	1.092896
C16	H41	1.093138
C16	H40	1.087948
C17	C19	1.484089
C17	C23	1.486911
C17	C18	1.332148
C18	C24	1.486982
C18	C20	1.484010
C19	H42	1.095167
C19	H43	1.092297
C19	C21	1.530099
C20	C22	1.530066
C20	H44	1.094873
C20	H45	1.092053
C21	C22	1.529040
C21	H46	1.091046
C21	H47	1.093881
C22	H49	1.093980
C22	H48	1.091024

Total SCF energy

	Value	Units
Total Energy	-1094.85153466	Eh
Nuclear Repulsion	2143.99953885	Eh
Electronic Energy	-3238.85107350	Eh
One Electron Energy	-5750.04252721	Eh
Two Electron Energy	2511.19145371	Eh
Potential Energy	-2184.95258246	Eh
Kinetic Energy	1090.10104780	Eh
Virial Ratio	2.00435784
Dispersion correction	-0.025205057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94289	-19.08706	-0.14417
y	-15.39399	15.07916	-0.31483
z	18.77417	-17.72260	1.05157
μ [Debye]			2.81405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85153466	Eh
Final Single Point Energy	-1094.87673971
Nuclear Repulsion	2143.99953885	Eh
Dispersion correction	-0.025205057	Eh

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