Phenothrin_RS_CONF121_water

Title:	Phenothrin_RS_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410017
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_CONF121_water
O	-1.990376	2.067033	0.623870
O	-2.913393	1.078501	-1.156071
O	3.179943	1.159677	0.795754
C	-4.611555	-0.536569	0.891914
C	-3.336932	-1.289304	0.744699
C	-3.304238	0.215744	1.047684
C	-5.374107	-0.717774	2.183731
C	-5.519591	-0.305593	-0.290456
C	-2.870878	-1.829316	-0.556670
C	-2.753561	1.133779	0.042189
C	-1.590499	-2.039425	-0.872508
C	-1.191306	-2.586901	-2.207506
C	-0.452696	-1.699958	0.038754
C	-1.210647	2.924490	-0.222525
C	0.033033	2.215753	-0.678670
C	1.048136	1.973993	0.241960
C	0.168993	1.755678	-1.983477
C	2.192195	1.294128	-0.145300
C	1.317187	1.071230	-2.359578
C	2.335931	0.834495	-1.449418
C	3.947473	0.019884	0.817906
C	3.371847	-1.244132	0.784276
C	5.320011	0.173735	0.940599
C	4.188726	-2.361838	0.870516
C	6.124770	-0.953721	1.035849
C	5.565258	-2.223242	0.996058
H	-3.040327	-1.875134	1.610741
H	-3.037092	0.471932	2.065975
H	-4.707499	-0.886537	3.030050
H	-6.046531	-1.574769	2.113966
H	-5.979832	0.162504	2.406385
H	-5.006294	-0.260712	-1.246231
H	-6.077531	0.624135	-0.167482
H	-6.247781	-1.116517	-0.348947
H	-3.631493	-2.076844	-1.291167
H	-0.622217	-3.513339	-2.098986
H	-0.538149	-1.883707	-2.731744
H	-2.051641	-2.789098	-2.844697
H	-0.764604	-1.467789	1.055299
H	0.095496	-0.835307	-0.346652
H	0.264054	-2.523004	0.084869
H	-0.961018	3.778318	0.405279
H	-1.799196	3.287679	-1.065282
H	0.957185	2.327334	1.262669
H	-0.614082	1.937017	-2.707851
H	1.425142	0.719515	-3.377083
H	3.230428	0.310239	-1.760866
H	2.298333	-1.359690	0.701289
H	5.753055	1.165551	0.967328
H	3.741847	-3.347049	0.845786
H	7.195810	-0.834770	1.133843
H	6.196240	-3.098961	1.066712

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	1.338569
O1	C14	1.435129
O2	C10	1.210136
O3	C21	1.374307
O3	C18	1.370878
C4	C6	1.516350
C4	C8	1.508601
C4	C5	1.487597
C4	C7	1.510997
C5	H27	1.086830
C5	C9	1.484042
C5	C6	1.535591
C6	C10	1.468691
C6	H28	1.083474
C7	H29	1.090460
C7	H30	1.091541
C7	H31	1.091498
C8	H32	1.085815
C8	H33	1.091244
C8	H34	1.091458
C9	C11	1.335391
C9	H35	1.085952
C11	C12	1.497099
C11	C13	1.496740
C12	H36	1.092669
C12	H38	1.089528
C12	H37	1.093582
C13	H41	1.092365
C13	H40	1.093926
C13	H39	1.088372
C14	H43	1.090200
C14	H42	1.088795
C14	C15	1.502370
C15	C17	1.390207
C15	C16	1.391561
C16	C18	1.386022
C16	H44	1.083960
C17	H45	1.082039
C17	C19	1.388622
C18	C20	1.390196
C19	H46	1.081977
C19	C20	1.386461
C20	H47	1.082575
C21	C23	1.386573
C21	C22	1.389321
C22	H48	1.082900
C22	C24	1.387082
C23	H49	1.082562
C23	C25	1.388476
C24	H50	1.082106
C24	C26	1.389176
C25	H51	1.082072
C25	C26	1.387920
C26	H52	1.081672

Solvation input


CPCM Dielectric	-0.03025395Eh
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	-1117.85302740	Eh
Nuclear Repulsion	2310.72320550	Eh
Electronic Energy	-3428.57623290	Eh
One Electron Energy	-6111.51261272	Eh
Two Electron Energy	2682.93637982	Eh
Potential Energy	-2230.66391053	Eh
Kinetic Energy	1112.81088313	Eh
Virial Ratio	2.00453100
Dispersion correction	-0.028427664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.27766	18.72180	0.44414
y	-13.96508	13.37059	-0.59449
z	-1.25467	1.81291	0.55824
μ [Debye]			2.36033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8530274	Eh
Final Single Point Energy	-1117.88145507
CPCM Dielectric	-0.03025395	Eh
Nuclear Repulsion	2310.7232055	Eh
Dispersion correction	-0.028427664	Eh

Report data

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