Phenothrin_RR_CONF37_water

Title:	Phenothrin_RR_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417207
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF37_water
O	0.214178	-2.461476	0.471058
O	0.702669	-2.196391	-1.690517
O	2.430199	2.057105	0.647803
C	-2.729875	-2.347650	-0.506137
C	-2.304903	-1.105362	0.210377
C	-1.469854	-1.624544	-0.953925
C	-3.878083	-2.301909	-1.485857
C	-2.647252	-3.665687	0.225997
C	-3.007484	0.187015	0.096786
C	-0.094567	-2.124387	-0.780529
C	-2.918172	1.207108	0.958099
C	-3.718029	2.457952	0.750412
C	-2.037814	1.230926	2.170968
C	1.569124	-2.793535	0.761302
C	2.489011	-1.608378	0.642777
C	2.005984	-0.310792	0.750025
C	3.848725	-1.820536	0.436381
C	2.872415	0.760036	0.578336
C	4.712314	-0.741498	0.328500
C	4.228443	0.558200	0.376611
C	1.301840	2.448218	-0.026075
C	0.689821	3.606592	0.437946
C	0.800230	1.785332	-1.141091
C	-0.428492	4.100835	-0.215577
C	-0.330773	2.284821	-1.773697
C	-0.950196	3.440340	-1.320378
H	-1.861593	-1.297667	1.180101
H	-1.579385	-1.090090	-1.891374
H	-3.889864	-1.395458	-2.089488
H	-4.832899	-2.367859	-0.960902
H	-3.820966	-3.148256	-2.172642
H	-1.910076	-3.670206	1.025511
H	-2.409658	-4.481042	-0.459803
H	-3.614930	-3.890537	0.678204
H	-3.656163	0.313389	-0.764660
H	-4.436400	2.596724	1.563041
H	-4.271191	2.444426	-0.188548
H	-3.076279	3.341972	0.753857
H	-2.603114	1.536257	3.054477
H	-1.243892	1.971957	2.041829
H	-1.561229	0.278532	2.394221
H	1.915659	-3.612204	0.127443
H	1.548811	-3.161205	1.787301
H	0.956184	-0.121012	0.940650
H	4.230678	-2.830380	0.351404
H	5.769753	-0.910748	0.174402
H	4.893741	1.403452	0.256816
H	1.091723	4.117751	1.303679
H	1.271232	0.890369	-1.525429
H	-0.898830	5.004266	0.150007
H	-0.722752	1.760712	-2.635674
H	-1.831115	3.820589	-1.819670

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	1.424915
O1	C10	1.332450
O2	C10	1.211960
O3	C18	1.372140
O3	C21	1.371231
C4	C5	1.495752
C4	C8	1.509989
C4	C6	1.520214
C4	C7	1.510075
C5	C9	1.475385
C5	H27	1.083453
C5	C6	1.523961
C6	H28	1.084642
C6	C10	1.473541
C7	H31	1.091439
C7	H29	1.089111
C7	H30	1.091605
C8	H34	1.091535
C8	H33	1.091593
C8	H32	1.087507
C9	C11	1.338068
C9	H35	1.085746
C11	C13	1.498882
C11	C12	1.499172
C12	H38	1.092404
C12	H37	1.089870
C12	H36	1.093472
C13	H40	1.093671
C13	H41	1.088131
C13	H39	1.092419
C14	C15	1.504938
C14	H43	1.090077
C14	H42	1.091825
C15	C17	1.391558
C15	C16	1.388721
C16	H44	1.083713
C16	C18	1.388111
C17	H45	1.083002
C17	C19	1.386271
C18	C20	1.385728
C19	H46	1.081928
C19	C20	1.387682
C20	H47	1.082323
C21	C23	1.390788
C21	C22	1.389861
C22	H48	1.082729
C22	C24	1.386359
C23	H49	1.081905
C23	C25	1.388830
C24	H50	1.082154
C24	C26	1.388889
C25	H51	1.082286
C25	C26	1.387230
C26	H52	1.081619

Solvation input


CPCM Dielectric	-0.03211978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85414562	Eh
Nuclear Repulsion	2392.93992106	Eh
Electronic Energy	-3510.79406668	Eh
One Electron Energy	-6275.59373548	Eh
Two Electron Energy	2764.79966880	Eh
Potential Energy	-2230.64978902	Eh
Kinetic Energy	1112.79564340	Eh
Virial Ratio	2.00454576
Dispersion correction	-0.030774172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.04744	24.01782	-1.02962
y	-2.33795	1.94776	-0.39019
z	3.03485	-2.04322	0.99163
μ [Debye]			3.76640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85414562	Eh
Final Single Point Energy	-1117.88491979
CPCM Dielectric	-0.03211978	Eh
Nuclear Repulsion	2392.93992106	Eh
Dispersion correction	-0.030774172	Eh

Report data

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