Phenothrin_RS_CONF256_water

Title:	Phenothrin_RS_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416786
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_CONF256_water
O	-1.578885	0.800195	-0.983861
O	-3.540268	1.157458	-1.978559
O	3.486501	0.614921	-0.044696
C	-2.644764	-2.018817	-0.408228
C	-2.761646	-1.191191	0.822976
C	-3.345100	-0.669346	-0.493247
C	-3.564216	-3.210142	-0.538524
C	-1.301774	-2.248812	-1.056710
C	-1.585859	-0.587630	1.494942
C	-2.843061	0.505266	-1.226974
C	-1.645910	0.499311	2.266213
C	-0.427462	1.061040	2.928861
C	-2.932159	1.248814	2.470791
C	-0.984487	1.955447	-1.588169
C	0.273198	2.220786	-0.815315
C	1.292143	1.271224	-0.814752
C	0.412020	3.384860	-0.071248
C	2.432092	1.489209	-0.056247
C	1.567894	3.600771	0.668627
C	2.576985	2.652969	0.690113
C	3.260811	-0.736302	-0.152210
C	4.071347	-1.453835	-1.018773
C	2.304209	-1.378822	0.623221
C	3.924427	-2.831867	-1.104161
C	2.158126	-2.754001	0.517541
C	2.965352	-3.486456	-0.343827
H	-3.554504	-1.491565	1.505024
H	-4.424031	-0.736746	-0.571054
H	-4.529039	-3.031599	-0.062664
H	-3.118399	-4.088796	-0.068221
H	-3.747661	-3.451854	-1.587100
H	-1.415926	-2.392969	-2.132582
H	-0.856864	-3.160077	-0.651793
H	-0.584725	-1.446973	-0.903090
H	-0.627604	-1.078935	1.355242
H	-0.265836	2.099406	2.627753
H	0.472241	0.495312	2.686873
H	-0.537391	1.071288	4.016624
H	-3.732015	0.601497	2.835893
H	-3.287904	1.689474	1.535684
H	-2.816047	2.061445	3.187294
H	-1.657453	2.812004	-1.533816
H	-0.776529	1.748697	-2.640412
H	1.191257	0.371593	-1.411064
H	-0.382613	4.120163	-0.064811
H	1.676680	4.507655	1.248333
H	3.473367	2.811961	1.275767
H	4.814336	-0.940063	-1.615422
H	1.682734	-0.818468	1.310293
H	4.560537	-3.392382	-1.776502
H	1.411807	-3.253839	1.121168
H	2.850279	-4.559512	-0.417384

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	1.432866
O1	C10	1.320692
O2	C10	1.215044
O3	C18	1.369778
O3	C21	1.374154
C4	C6	1.522751
C4	C7	1.510505
C4	C5	1.488116
C4	C8	1.508989
C5	C6	1.531399
C5	H27	1.088135
C5	C9	1.482666
C6	C10	1.473130
C6	H28	1.083831
C7	H29	1.090506
C7	H30	1.091774
C7	H31	1.091599
C8	H34	1.086602
C8	H33	1.091928
C8	H32	1.091473
C9	C11	1.334131
C9	H35	1.085886
C11	C13	1.502679
C11	C12	1.496415
C12	H38	1.093352
C12	H37	1.089987
C12	H36	1.093157
C13	H41	1.089600
C13	H40	1.093234
C13	H39	1.091828
C14	H43	1.092340
C14	H42	1.090655
C14	C15	1.499827
C15	C16	1.392809
C15	C17	1.388516
C16	C18	1.386482
C16	H44	1.084021
C17	C19	1.389272
C17	H45	1.082660
C18	C20	1.390102
C19	H46	1.081819
C19	C20	1.384578
C20	H47	1.082483
C21	C23	1.388961
C21	C22	1.386634
C22	H48	1.082582
C22	C24	1.388470
C23	C25	1.386948
C23	H49	1.082726
C24	C26	1.387955
C24	H50	1.082061
C25	C26	1.389266
C25	H51	1.082218
C26	H52	1.081712

Solvation input


CPCM Dielectric	-0.03274900Eh
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	-1117.84915483	Eh
Nuclear Repulsion	2393.09767554	Eh
Electronic Energy	-3510.94683037	Eh
One Electron Energy	-6275.24104525	Eh
Two Electron Energy	2764.29421488	Eh
Potential Energy	-2230.66329643	Eh
Kinetic Energy	1112.81414161	Eh
Virial Ratio	2.00452458
Dispersion correction	-0.031655499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19244	13.70343	0.51099
y	-8.79384	8.05018	-0.74366
z	9.01484	-8.12875	0.88609
μ [Debye]			3.21444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84915483	Eh
Final Single Point Energy	-1117.88081033
CPCM Dielectric	-0.032749	Eh
Nuclear Repulsion	2393.09767554	Eh
Dispersion correction	-0.031655499	Eh

Report data

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