Tetramethrin_RR_CONF185_water

Title:	Tetramethrin_RR_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408028
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_RR_CONF185_water
O	-0.212798	0.742317	-0.023412
O	-1.810335	2.108294	-0.772016
O	2.276604	-0.133472	-2.135734
O	2.380012	1.776349	1.984781
N	2.049523	1.088161	-0.192909
C	-3.616258	0.301746	1.078147
C	-3.796850	-0.109474	-0.350230
C	-2.394008	0.004661	0.224221
C	-3.965165	1.718283	1.462354
C	-3.887731	-0.686138	2.187543
C	-4.308798	-1.438362	-0.734960
C	-1.490025	1.065291	-0.246480
C	-5.179220	-1.707730	-1.714092
C	0.781642	1.677361	-0.443013
C	-5.624572	-3.116276	-1.972153
C	-5.791436	-0.689870	-2.626912
C	3.862801	-0.327929	-0.317376
C	3.890004	0.228188	0.894983
C	4.871131	-1.278437	-0.843938
C	4.921995	-0.028373	1.928428
C	6.109876	-1.252383	0.053099
C	5.742112	-1.258764	1.536146
C	2.667220	0.169772	-1.036770
C	2.717731	1.126365	1.027769
H	-4.068323	0.708631	-1.008638
H	-1.898877	-0.930789	0.459781
H	-4.991209	1.746600	1.833841
H	-3.317982	2.080337	2.263491
H	-3.903914	2.419076	0.633041
H	-3.384530	-0.371600	3.103476
H	-4.957443	-0.737890	2.399187
H	-3.543699	-1.693174	1.956649
H	-3.938709	-2.277012	-0.152478
H	0.697814	2.607584	0.117450
H	0.687593	1.893828	-1.506412
H	-6.707251	-3.210916	-1.854821
H	-5.399389	-3.418035	-2.998384
H	-5.149626	-3.829512	-1.298843
H	-5.557918	-0.922777	-3.668823
H	-6.881165	-0.711131	-2.545934
H	-5.466498	0.330614	-2.435469
H	4.436535	-2.282376	-0.878476
H	5.129227	-1.025449	-1.874703
H	5.564136	0.853040	2.021540
H	4.454423	-0.165703	2.906047
H	6.745491	-2.107576	-0.178477
H	6.694901	-0.355934	-0.170235
H	6.645406	-1.303099	2.145333
H	5.166521	-2.160696	1.761605

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	1.428035
O1	C12	1.336181
O2	C12	1.211050
O3	C23	1.205097
O4	C24	1.205158
N5	C14	1.420293
N5	C23	1.391794
N5	C24	1.392127
C6	C10	1.510090
C6	C9	1.508618
C6	C8	1.520311
C6	C7	1.497323
C7	C8	1.520193
C7	H25	1.084663
C7	C11	1.475144
C8	H26	1.084302
C8	C12	1.470946
C9	H27	1.091591
C9	H28	1.091673
C9	H29	1.087485
C10	H30	1.091366
C10	H32	1.088941
C10	H31	1.091675
C11	H33	1.086087
C11	C13	1.337495
C13	C16	1.498028
C13	C15	1.499645
C14	H35	1.089275
C14	H34	1.089248
C15	H38	1.089782
C15	H36	1.093123
C15	H37	1.093122
C16	H41	1.087944
C16	H39	1.092865
C16	H40	1.092940
C17	C19	1.482384
C17	C23	1.481434
C17	C18	1.334099
C18	C20	1.482848
C18	C24	1.482760
C19	H43	1.092288
C19	H42	1.094514
C19	C21	1.529655
C20	H44	1.094488
C20	C22	1.529817
C20	H45	1.092347
C21	H47	1.093505
C21	C22	1.527979
C21	H46	1.090408
C22	H48	1.090419
C22	H49	1.093443

Solvation input


CPCM Dielectric	-0.03732409Eh
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	-1094.87163381	Eh
Nuclear Repulsion	2030.13114299	Eh
Electronic Energy	-3125.00277679	Eh
One Electron Energy	-5522.36607367	Eh
Two Electron Energy	2397.36329687	Eh
Potential Energy	-2184.90388255	Eh
Kinetic Energy	1090.03224874	Eh
Virial Ratio	2.00443967
Dispersion correction	-0.021453535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.03495	22.34938	1.31443
y	-14.21774	12.59358	-1.62415
z	2.05263	-1.31635	0.73628
μ [Debye]			5.63094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87163381	Eh
Final Single Point Energy	-1094.89308734
CPCM Dielectric	-0.03732409	Eh
Nuclear Repulsion	2030.13114299	Eh
Dispersion correction	-0.021453535	Eh

Report data

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