Phenothrin_RR_CONF172_octanol

Title:	Phenothrin_RR_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417457
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_CONF172_octanol
O	0.104955	-2.049920	-1.668155
O	-0.628801	-0.105435	-0.847901
O	3.915696	1.807320	0.559749
C	-2.225787	-2.211656	0.932061
C	-3.140746	-1.427179	0.035121
C	-1.922308	-2.098866	-0.553339
C	-2.645175	-3.575483	1.423595
C	-1.386966	-1.458399	1.935303
C	-4.481265	-1.913945	-0.348219
C	-0.781367	-1.290748	-1.023095
C	-5.625270	-1.222922	-0.308991
C	-6.915099	-1.853344	-0.743156
C	-5.755101	0.194581	0.158064
C	1.330838	-1.432700	-2.073762
C	2.189464	-1.081452	-0.890936
C	2.649446	0.217419	-0.730281
C	2.518130	-2.051958	0.052872
C	3.418560	0.546502	0.378774
C	3.295031	-1.714165	1.149395
C	3.743283	-0.412051	1.325264
C	3.116195	2.899122	0.367027
C	3.741453	4.057689	-0.075304
C	1.753567	2.893585	0.643771
C	2.997813	5.216571	-0.241327
C	1.021629	4.058804	0.462902
C	1.634476	5.223101	0.020685
H	-3.043577	-0.352250	0.143587
H	-2.090698	-3.009663	-1.118624
H	-1.771502	-4.155319	1.728228
H	-3.175179	-4.157053	0.670254
H	-3.299463	-3.484348	2.293341
H	-1.919803	-1.395577	2.886359
H	-1.157351	-0.440064	1.627083
H	-0.442301	-1.973900	2.123459
H	-4.529215	-2.939089	-0.704759
H	-7.645187	-1.857198	0.070919
H	-6.780853	-2.882187	-1.077730
H	-7.371333	-1.290458	-1.562149
H	-4.813119	0.652033	0.453512
H	-6.430140	0.253086	1.016233
H	-6.197850	0.820242	-0.621216
H	1.135456	-0.555809	-2.694231
H	1.817280	-2.180862	-2.699564
H	2.394463	0.971860	-1.465308
H	2.169613	-3.070718	-0.064888
H	3.550232	-2.467712	1.883106
H	4.341010	-0.143033	2.187054
H	4.803918	4.049684	-0.284774
H	1.257381	1.997540	0.995281
H	3.490161	6.117166	-0.585300
H	-0.039610	4.051226	0.675949
H	1.055532	6.126863	-0.116298

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	1.431177
O1	C10	1.333421
O2	C10	1.207864
O3	C18	1.367318
O3	C21	1.366885
C4	C8	1.509143
C4	C7	1.509144
C4	C6	1.520274
C4	C5	1.502350
C5	H27	1.084748
C5	C9	1.476781
C5	C6	1.510642
C6	H28	1.085105
C6	C10	1.474948
C7	H31	1.092180
C7	H30	1.089335
C7	H29	1.091932
C8	H33	1.088452
C8	H32	1.091957
C8	H34	1.092491
C9	H35	1.086435
C9	C11	1.337086
C11	C13	1.498103
C11	C12	1.499863
C12	H36	1.093509
C12	H37	1.090174
C12	H38	1.093499
C13	H39	1.088063
C13	H40	1.093414
C13	H41	1.093049
C14	H43	1.089954
C14	H42	1.091830
C14	C15	1.503227
C15	C16	1.387249
C15	C17	1.393082
C16	C18	1.389185
C16	H44	1.083726
C17	H45	1.083145
C17	C19	1.385656
C18	C20	1.385681
C19	H46	1.082263
C19	C20	1.388294
C20	H47	1.082742
C21	C23	1.390458
C21	C22	1.388842
C22	H48	1.082947
C22	C24	1.386929
C23	C25	1.387870
C23	H49	1.082893
C24	C26	1.388301
C24	H50	1.082495
C25	H51	1.082439
C25	C26	1.388065
C26	H52	1.082001

Solvation input


CPCM Dielectric	-0.02520650Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.87020827	Eh
Nuclear Repulsion	2235.54978764	Eh
Electronic Energy	-3353.41999592	Eh
One Electron Energy	-5961.02824734	Eh
Two Electron Energy	2607.60825142	Eh
Potential Energy	-2230.67883265	Eh
Kinetic Energy	1112.80862437	Eh
Virial Ratio	2.00454848
Dispersion correction	-0.024493491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.61223	31.94849	-0.66374
y	-10.74614	9.76820	-0.97794
z	5.56386	-5.60607	-0.04221
μ [Debye]			3.00611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87020827	Eh
Final Single Point Energy	-1117.89470177
CPCM Dielectric	-0.0252065	Eh
Nuclear Repulsion	2235.54978764	Eh
Dispersion correction	-0.024493491	Eh

Report data

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