Tetramethrin_1R_CONF130_water

Title:	Tetramethrin_1R_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415086
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_CONF130_water
O	0.224499	1.352015	0.143770
O	1.565470	1.063279	1.918245
O	-3.002508	2.655326	-0.835062
O	-1.591753	-0.901419	1.609417
N	-2.038323	1.108230	0.579020
C	3.738327	1.073405	-0.378832
C	3.544066	-0.305892	0.173484
C	2.335759	0.491088	-0.273621
C	4.186073	2.168502	0.557038
C	4.276952	1.236018	-1.778984
C	3.915878	-1.527324	-0.572505
C	1.374225	0.981085	0.727823
C	4.752425	-2.470655	-0.129577
C	-0.854553	1.802508	0.956980
C	5.035263	-3.698533	-0.939882
C	5.444585	-2.406786	1.202064
C	-3.952614	0.449239	-0.518209
C	-3.543831	-0.594500	0.205695
C	-5.164566	0.472059	-1.373053
C	-4.241666	-1.900153	0.291859
C	-5.674225	-0.956799	-1.571561
C	-5.657330	-1.756211	-0.269007
C	-2.990060	1.562094	-0.327231
C	-2.289557	-0.220030	0.900134
H	3.657812	-0.368074	1.250912
H	1.892804	0.206342	-1.221679
H	5.275182	2.238775	0.538903
H	3.891374	1.999966	1.590369
H	3.790305	3.137065	0.245366
H	5.366694	1.167769	-1.774382
H	4.009042	2.214507	-2.181290
H	3.900268	0.481428	-2.468153
H	3.457846	-1.661574	-1.548082
H	-0.998234	2.867751	0.788079
H	-0.653456	1.638641	2.012895
H	6.097070	-3.767736	-1.189585
H	4.466398	-3.720722	-1.869088
H	4.794016	-4.602691	-0.374401
H	5.625578	-1.387586	1.541201
H	6.409007	-2.915465	1.161829
H	4.857874	-2.910514	1.975240
H	-5.929153	1.093690	-0.896662
H	-4.945148	0.946376	-2.332195
H	-3.675645	-2.648356	-0.272110
H	-4.262848	-2.253297	1.325172
H	-6.684190	-0.929434	-1.981777
H	-5.047308	-1.461039	-2.312133
H	-6.088525	-2.744771	-0.429880
H	-6.287210	-1.255325	0.471318

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	1.424292
O1	C12	1.341856
O2	C12	1.208485
O3	C23	1.205489
O4	C24	1.205945
N5	C14	1.423442
N5	C23	1.390355
N5	C24	1.389427
C6	C7	1.498416
C6	C8	1.522288
C6	C9	1.508498
C6	C10	1.508968
C7	C8	1.514954
C7	H25	1.085199
C7	C11	1.478729
C8	H26	1.084483
C8	C12	1.472255
C9	H28	1.087669
C9	H27	1.091524
C9	H29	1.091735
C10	H31	1.091360
C10	H30	1.091887
C10	H32	1.089151
C11	C13	1.336364
C11	H33	1.086079
C13	C16	1.502143
C13	C15	1.498091
C14	H35	1.087313
C14	H34	1.088078
C15	H38	1.093376
C15	H36	1.092966
C15	H37	1.089736
C16	H39	1.089285
C16	H40	1.091093
C16	H41	1.093514
C17	C23	1.483721
C17	C19	1.483276
C17	C18	1.334366
C18	C20	1.482946
C18	C24	1.481782
C19	H43	1.092279
C19	H42	1.094517
C19	C21	1.529965
C20	H45	1.092197
C20	C22	1.529508
C20	H44	1.094645
C21	C22	1.528395
C21	H46	1.090438
C21	H47	1.093494
C22	H48	1.090440
C22	H49	1.093488

Solvation input


CPCM Dielectric	-0.03825842Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86936778	Eh
Nuclear Repulsion	2046.33398475	Eh
Electronic Energy	-3141.20335252	Eh
One Electron Energy	-5555.03117763	Eh
Two Electron Energy	2413.82782510	Eh
Potential Energy	-2184.90022734	Eh
Kinetic Energy	1090.03085957	Eh
Virial Ratio	2.00443887
Dispersion correction	-0.021911615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.41053	-22.51611	-1.10558
y	-13.67614	12.75761	-0.91852
z	-7.98355	6.61418	-1.36937
μ [Debye]			5.04608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86936778	Eh
Final Single Point Energy	-1094.89127939
CPCM Dielectric	-0.03825842	Eh
Nuclear Repulsion	2046.33398475	Eh
Dispersion correction	-0.021911615	Eh

Report data

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