Phenothrin_RS_CONF67_water

Title:	Phenothrin_RS_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409912
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_RS_CONF67_water
O	-1.911082	1.034854	1.349904
O	-0.912934	-0.446038	2.694947
O	3.202393	0.943086	-0.140288
C	-3.572333	-1.187270	0.158146
C	-2.257215	-1.373687	-0.532644
C	-2.319262	-1.269676	1.002333
C	-4.456420	-2.410298	0.254401
C	-4.373877	0.081357	-0.005330
C	-1.630319	-0.337908	-1.373322
C	-1.649416	-0.199011	1.762610
C	-0.850151	-0.551469	-2.440080
C	-0.269243	0.608636	-3.191660
C	-0.451437	-1.891562	-2.976079
C	-1.130569	2.140629	1.836849
C	-0.009688	2.404773	0.873124
C	1.106055	1.574027	0.870340
C	-0.110053	3.424988	-0.066688
C	2.086198	1.738404	-0.097105
C	0.898685	3.607556	-1.002792
C	1.992680	2.756972	-1.035732
C	3.091657	-0.400040	0.127588
C	4.153762	-1.000666	0.787957
C	1.996948	-1.151273	-0.283078
C	4.115890	-2.365226	1.040541
C	1.966700	-2.511326	-0.011582
C	3.021426	-3.125347	0.651128
H	-2.057500	-2.391742	-0.847417
H	-2.175862	-2.221554	1.500497
H	-5.140033	-2.332141	1.102018
H	-3.875949	-3.325076	0.378476
H	-5.058750	-2.518288	-0.649350
H	-5.081629	-0.051175	-0.825723
H	-3.785312	0.964923	-0.229619
H	-4.955700	0.287188	0.894772
H	-1.826296	0.695554	-1.115851
H	-0.590288	0.601762	-4.236386
H	0.822931	0.555198	-3.204945
H	-0.553501	1.565770	-2.755603
H	-0.908428	-2.733444	-2.461505
H	0.632534	-2.017179	-2.920732
H	-0.713301	-1.969736	-4.033468
H	-0.767299	1.950119	2.846039
H	-1.816681	2.984661	1.874630
H	1.202850	0.795916	1.616774
H	-0.976471	4.074348	-0.068189
H	0.822553	4.404469	-1.730644
H	2.768202	2.881272	-1.780669
H	5.003018	-0.405551	1.099422
H	1.167275	-0.689866	-0.804229
H	4.945507	-2.831274	1.555683
H	1.108963	-3.091537	-0.327929
H	2.990950	-4.186332	0.859798

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	1.327109
O1	C14	1.438421
O2	C10	1.213540
O3	C21	1.374048
O3	C18	1.371235
C4	C6	1.513152
C4	C7	1.512175
C4	C5	1.497156
C4	C8	1.509507
C5	C9	1.473966
C5	H27	1.084161
C5	C6	1.539748
C6	H28	1.083883
C6	C10	1.474123
C7	H29	1.091737
C7	H30	1.090486
C7	H31	1.091434
C8	H34	1.091361
C8	H33	1.085082
C8	H32	1.091569
C9	H35	1.082932
C9	C11	1.338747
C11	C13	1.497370
C11	C12	1.499390
C12	H38	1.089520
C12	H37	1.093561
C12	H36	1.092964
C13	H40	1.092628
C13	H39	1.087379
C13	H41	1.092133
C14	H42	1.089368
C14	H43	1.088378
C14	C15	1.501636
C15	C16	1.391053
C15	C17	1.390740
C16	C18	1.386957
C16	H44	1.082585
C17	C19	1.388227
C17	H45	1.082752
C18	C20	1.388253
C19	C20	1.386147
C19	H46	1.081959
C20	H47	1.082505
C21	C23	1.389743
C21	C22	1.387410
C22	H48	1.082778
C22	C24	1.388257
C23	H49	1.082983
C23	C25	1.387216
C24	C26	1.388264
C24	H50	1.082052
C25	C26	1.388760
C25	H51	1.082789
C26	H52	1.081740

Solvation input


CPCM Dielectric	-0.03034850Eh
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	-1117.84998143	Eh
Nuclear Repulsion	2412.81271505	Eh
Electronic Energy	-3530.66269648	Eh
One Electron Energy	-6315.26298811	Eh
Two Electron Energy	2784.60029163	Eh
Potential Energy	-2230.65550492	Eh
Kinetic Energy	1112.80552349	Eh
Virial Ratio	2.00453310
Dispersion correction	-0.031617934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.87931	16.77378	-1.10553
y	-8.29670	8.46503	0.16833
z	-13.62004	12.32298	-1.29706
μ [Debye]			4.35302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84998143	Eh
Final Single Point Energy	-1117.88159937
CPCM Dielectric	-0.0303485	Eh
Nuclear Repulsion	2412.81271505	Eh
Dispersion correction	-0.031617934	Eh

Report data

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