Phenothrin_RR_CONF132_octanol

Title:	Phenothrin_RR_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417476
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_CONF132_octanol
O	0.315455	-2.751826	0.341414
O	-0.395807	-0.888954	1.349093
O	3.257554	2.236054	-0.133755
C	-3.260808	-2.091647	0.963641
C	-2.939361	-1.247314	-0.218929
C	-1.952978	-2.324896	0.229634
C	-4.270171	-3.205296	0.816152
C	-3.282798	-1.454949	2.331892
C	-3.622485	-1.371287	-1.529533
C	-0.635476	-1.894096	0.721400
C	-3.130460	-0.907925	-2.682317
C	-3.892018	-1.037869	-3.965567
C	-1.799179	-0.229194	-2.794401
C	1.677456	-2.361184	0.548428
C	2.049175	-1.213843	-0.348627
C	2.507670	-0.022720	0.194148
C	1.900368	-1.329496	-1.729333
C	2.791241	1.052326	-0.638163
C	2.202112	-0.255424	-2.550956
C	2.638359	0.947264	-2.010726
C	2.590022	2.851923	0.887164
C	1.225221	2.697547	1.104327
C	3.340520	3.698176	1.694317
C	0.622307	3.390371	2.145339
C	2.720844	4.390683	2.723392
C	1.361072	4.237521	2.959102
H	-2.605009	-0.243871	0.031647
H	-1.928292	-3.217546	-0.384767
H	-4.121168	-3.959053	1.591770
H	-4.203067	-3.711953	-0.146694
H	-5.287548	-2.822365	0.921296
H	-2.977413	-2.165273	3.102791
H	-4.300692	-1.136368	2.566410
H	-2.642840	-0.579267	2.408664
H	-4.595027	-1.855054	-1.540282
H	-4.856494	-1.526257	-3.825074
H	-3.325308	-1.615246	-4.700980
H	-4.073195	-0.058733	-4.417418
H	-1.921854	0.823390	-3.065530
H	-1.202033	-0.682850	-3.589719
H	-1.214563	-0.268313	-1.876376
H	2.255755	-3.252248	0.305161
H	1.860381	-2.120007	1.597155
H	2.623488	0.071339	1.267633
H	1.546700	-2.256178	-2.164604
H	2.085688	-0.345811	-3.623199
H	2.858735	1.794130	-2.648283
H	0.627025	2.047992	0.478022
H	4.402168	3.812548	1.513331
H	-0.439699	3.264759	2.313534
H	3.310266	5.048959	3.348759
H	0.882205	4.774494	3.767229

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	1.431958
O1	C10	1.335799
O2	C10	1.209029
O3	C18	1.368608
O3	C21	1.366444
C4	C8	1.509297
C4	C7	1.510225
C4	C6	1.517758
C4	C5	1.488186
C5	C9	1.483142
C5	H27	1.086958
C5	C6	1.528183
C6	C10	1.470794
C6	H28	1.083938
C7	H31	1.092130
C7	H29	1.091758
C7	H30	1.090081
C8	H32	1.091836
C8	H34	1.087317
C8	H33	1.092063
C9	C11	1.336302
C9	H35	1.086271
C11	C12	1.497861
C11	C13	1.498515
C12	H38	1.093481
C12	H37	1.093324
C12	H36	1.090172
C13	H41	1.089071
C13	H39	1.093843
C13	H40	1.093123
C14	H43	1.091538
C14	H42	1.089772
C14	C15	1.503088
C15	C16	1.386938
C15	C17	1.393509
C16	C18	1.388841
C16	H44	1.083804
C17	H45	1.083181
C17	C19	1.385548
C18	C20	1.385042
C19	H46	1.082326
C19	C20	1.388747
C20	H47	1.082694
C21	C23	1.389564
C21	C22	1.390566
C22	H48	1.082598
C22	C24	1.388242
C23	C25	1.386564
C23	H49	1.083020
C24	C26	1.387677
C24	H50	1.082555
C25	C26	1.388524
C25	H51	1.082511
C26	H52	1.081999

Solvation input


CPCM Dielectric	-0.02399111Eh
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	-1117.86821869	Eh
Nuclear Repulsion	2291.04562984	Eh
Electronic Energy	-3408.91384852	Eh
One Electron Energy	-6072.01710853	Eh
Two Electron Energy	2663.10326001	Eh
Potential Energy	-2230.68058744	Eh
Kinetic Energy	1112.81236875	Eh
Virial Ratio	2.00454331
Dispersion correction	-0.026223723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.16936	25.54467	-0.62469
y	-9.22965	8.31346	-0.91619
z	-6.62606	5.98740	-0.63866
μ [Debye]			3.25263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86821869	Eh
Final Single Point Energy	-1117.89444241
CPCM Dielectric	-0.02399111	Eh
Nuclear Repulsion	2291.04562984	Eh
Dispersion correction	-0.026223723	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License