Phenothrin_RS_CONF99_water

Title:	Phenothrin_RS_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462474
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF99_water
O	-1.347086	1.384467	-1.014701
O	-1.449887	1.029926	1.192637
O	3.610485	0.521647	-0.196397
C	-1.543304	-1.977703	0.270853
C	-2.943542	-1.566723	0.558507
C	-2.082665	-0.697307	-0.353790
C	-1.335199	-3.112090	-0.703691
C	-0.482077	-1.924189	1.339992
C	-3.398552	-1.130240	1.902246
C	-1.608107	0.628339	0.062746
C	-4.447365	-0.335199	2.126600
C	-4.889035	0.005361	3.516135
C	-5.257234	0.283817	1.030011
C	-0.809243	2.685466	-0.823391
C	0.694191	2.693313	-0.723954
C	1.437614	1.538913	-0.516961
C	1.345830	3.918447	-0.844443
C	2.824446	1.615679	-0.445127
C	2.726544	3.982307	-0.757417
C	3.478213	2.832131	-0.565369
C	3.230639	-0.735006	-0.596432
C	2.672539	-0.982760	-1.845066
C	3.495036	-1.777610	0.280467
C	2.365076	-2.287792	-2.200803
C	3.196986	-3.079931	-0.095948
C	2.623986	-3.340673	-1.332689
H	-3.697655	-2.101253	-0.013511
H	-2.306496	-0.767635	-1.411592
H	-0.368828	-3.024894	-1.204375
H	-2.109782	-3.135957	-1.470926
H	-1.353330	-4.070811	-0.181699
H	-0.439560	-2.884505	1.857714
H	-0.643365	-1.157895	2.093575
H	0.500348	-1.753013	0.893347
H	-2.858902	-1.527721	2.757112
H	-4.276442	-0.482414	4.273986
H	-5.928625	-0.289395	3.680291
H	-4.844442	1.084103	3.686504
H	-4.858643	0.086339	0.036501
H	-5.312736	1.367566	1.159488
H	-6.287789	-0.080514	1.055572
H	-1.251574	3.169026	0.050027
H	-1.118548	3.257169	-1.698075
H	0.958489	0.573776	-0.420795
H	0.770748	4.821129	-1.011709
H	3.229019	4.935603	-0.854920
H	4.558103	2.877921	-0.507671
H	2.479273	-0.174393	-2.538552
H	3.936889	-1.570481	1.246963
H	1.925865	-2.479933	-3.170940
H	3.408386	-3.891296	0.587928
H	2.384449	-4.355370	-1.620928

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	C10	1.341922
O1	C14	1.420730
O2	C10	1.209529
O3	C21	1.372402
O3	C18	1.369901
C4	C8	1.507357
C4	C5	1.487386
C4	C6	1.523320
C4	C7	1.509926
C5	C9	1.484313
C5	C6	1.526198
C5	H27	1.087020
C6	H28	1.083509
C6	C10	1.468348
C7	H31	1.091765
C7	H30	1.090504
C7	H29	1.091861
C8	H34	1.092681
C8	H32	1.091811
C8	H33	1.086788
C9	C11	1.335078
C9	H35	1.086282
C11	C13	1.497189
C11	C12	1.497285
C12	H37	1.092966
C12	H38	1.093023
C12	H36	1.089740
C13	H40	1.092866
C13	H41	1.093359
C13	H39	1.088547
C14	H42	1.091946
C14	H43	1.089764
C14	C15	1.506739
C15	C17	1.392876
C15	C16	1.388583
C16	C18	1.390811
C16	H44	1.081803
C17	H45	1.083297
C17	C19	1.384927
C18	C20	1.386227
C19	C20	1.387369
C19	H46	1.082017
C20	H47	1.082399
C21	C22	1.389944
C21	C23	1.387761
C22	C24	1.387152
C22	H48	1.082466
C23	C25	1.388006
C23	H49	1.082705
C24	H50	1.082123
C24	C26	1.388962
C25	H51	1.081984
C25	C26	1.387748
C26	H52	1.081698

Solvation input


CPCM Dielectric	-0.03191914Eh
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	-1117.85288652	Eh
Nuclear Repulsion	2333.78282744	Eh
Electronic Energy	-3451.63571396	Eh
One Electron Energy	-6157.69368445	Eh
Two Electron Energy	2706.05797049	Eh
Potential Energy	-2230.64560014	Eh
Kinetic Energy	1112.79271362	Eh
Virial Ratio	2.00454727
Dispersion correction	-0.028087767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.37979	21.59254	-0.78725
y	-10.96326	10.51887	-0.44439
z	6.93370	-8.17693	-1.24323
μ [Debye]			3.90716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85288652	Eh
Final Single Point Energy	-1117.88097429
CPCM Dielectric	-0.03191914	Eh
Nuclear Repulsion	2333.78282744	Eh
Dispersion correction	-0.028087767	Eh

Report data

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