Tetramethrin_1R_CONF196_octanol

Title:	Tetramethrin_1R_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415129
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_CONF196_octanol
O	0.613568	1.041379	-1.125489
O	1.499835	2.917359	-0.278236
O	-2.573663	-0.288381	-2.348832
O	-1.308090	2.128051	1.283272
N	-1.686575	1.125726	-0.755612
C	2.501552	-0.272957	0.975320
C	2.954945	-0.518656	-0.434114
C	2.673907	0.894879	0.014181
C	1.126949	-0.738010	1.390519
C	3.512548	-0.352202	2.092226
C	4.355495	-0.891537	-0.756513
C	1.552000	1.725720	-0.459833
C	4.779688	-2.122792	-1.053471
C	-0.598982	1.689093	-1.486377
C	6.217218	-2.390536	-1.381223
C	3.888605	-3.325969	-1.082115
C	-3.484364	-0.160926	-0.109832
C	-3.119328	0.554180	0.955044
C	-4.617373	-1.117291	-0.148545
C	-3.795824	0.527685	2.274533
C	-5.091778	-1.408189	1.277092
C	-5.163600	-0.141476	2.128558
C	-2.571367	0.166010	-1.234334
C	-1.943835	1.380260	0.585792
H	2.197051	-0.962181	-1.072150
H	3.548272	1.503922	0.219400
H	0.692509	-0.070630	2.137685
H	1.201200	-1.728613	1.844370
H	0.428873	-0.819377	0.559961
H	4.488065	0.040430	1.806956
H	3.653433	-1.388701	2.406602
H	3.170449	0.212714	2.961740
H	5.086354	-0.087566	-0.745822
H	-0.763771	1.513222	-2.546911
H	-0.545504	2.761032	-1.309307
H	6.823382	-1.485147	-1.348737
H	6.318838	-2.827434	-2.378373
H	6.651582	-3.111884	-0.683711
H	3.879614	-3.782171	-2.075005
H	2.859004	-3.109342	-0.804334
H	4.259961	-4.092087	-0.397402
H	-5.427808	-0.690143	-0.747808
H	-4.322708	-2.037990	-0.657497
H	-3.171385	-0.014905	2.991709
H	-3.896421	1.540806	2.670394
H	-6.068648	-1.892397	1.244128
H	-4.406093	-2.119594	1.745791
H	-5.562839	-0.376607	3.116085
H	-5.861024	0.564999	1.669884

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	1.421285
O1	C12	1.338684
O2	C12	1.206525
O3	C23	1.203571
O4	C24	1.204094
N5	C23	1.390355
N5	C24	1.389365
N5	C14	1.426274
C6	C9	1.509370
C6	C10	1.508599
C6	C8	1.522280
C6	C7	1.500812
C7	C11	1.484763
C7	C8	1.509315
C7	H25	1.085453
C8	H26	1.085155
C8	C12	1.474334
C9	H27	1.091967
C9	H28	1.092148
C9	H29	1.088006
C10	H32	1.091887
C10	H30	1.089574
C10	H31	1.092250
C11	H33	1.086572
C11	C13	1.335707
C13	C15	1.498533
C13	C16	1.497493
C14	H35	1.087781
C14	H34	1.087575
C15	H36	1.090055
C15	H37	1.093396
C15	H38	1.093407
C16	H39	1.092718
C16	H41	1.092554
C16	H40	1.088195
C17	C23	1.484909
C17	C19	1.483186
C17	C18	1.333637
C18	C24	1.483421
C18	C20	1.483037
C19	H42	1.094704
C19	H43	1.092495
C19	C21	1.530399
C20	H45	1.092355
C20	H44	1.094838
C20	C22	1.529672
C21	H46	1.090788
C21	H47	1.093590
C21	C22	1.527977
C22	H48	1.090820
C22	H49	1.093567

Solvation input


CPCM Dielectric	-0.03323351Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87723301	Eh
Nuclear Repulsion	2113.81410389	Eh
Electronic Energy	-3208.69133690	Eh
One Electron Energy	-5689.52532546	Eh
Two Electron Energy	2480.83398856	Eh
Potential Energy	-2184.92071467	Eh
Kinetic Energy	1090.04348166	Eh
Virial Ratio	2.00443446
Dispersion correction	-0.024582192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14233	-15.38848	-1.24616
y	-21.53222	19.46230	-2.06992
z	9.68376	-8.93920	0.74455
μ [Debye]			6.42619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87723301	Eh
Final Single Point Energy	-1094.9018152
CPCM Dielectric	-0.03323351	Eh
Nuclear Repulsion	2113.81410389	Eh
Dispersion correction	-0.024582192	Eh

Report data

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