Phenothrin_RS_CONF71_water

Title:	Phenothrin_RS_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405767
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_CONF71_water
O	-1.146122	-0.029884	1.994832
O	-2.742632	1.232048	1.069321
O	3.634883	0.917231	-0.326426
C	-4.171857	-1.406646	0.310514
C	-3.115777	-1.248187	-0.726934
C	-2.749853	-1.146433	0.762071
C	-4.657768	-2.812865	0.578367
C	-5.265138	-0.379507	0.473288
C	-3.045572	-0.069145	-1.626401
C	-2.259513	0.141546	1.272687
C	-1.924053	0.390170	-2.187652
C	-1.934430	1.567015	-3.112836
C	-0.575003	-0.210818	-1.943181
C	-0.431282	1.139044	2.425004
C	0.431309	1.669090	1.314501
C	1.623955	1.015288	1.016767
C	0.051174	2.782696	0.572546
C	2.419749	1.472276	-0.024221
C	0.859488	3.234512	-0.461340
C	2.039678	2.578555	-0.772493
C	3.840900	-0.432566	-0.184913
C	2.914486	-1.370487	-0.622611
C	5.054487	-0.832056	0.354656
C	3.212685	-2.720183	-0.505887
C	5.344029	-2.185590	0.453912
C	4.424224	-3.134576	0.031122
H	-2.753030	-2.174309	-1.165382
H	-2.221540	-2.004361	1.160720
H	-5.054827	-2.903270	1.591021
H	-3.860376	-3.548347	0.464986
H	-5.456605	-3.078739	-0.116315
H	-4.980522	0.628053	0.185577
H	-5.607290	-0.346263	1.509106
H	-6.119780	-0.665624	-0.142971
H	-3.980810	0.432595	-1.856830
H	-1.497062	1.310579	-4.081185
H	-1.327459	2.380875	-2.706171
H	-2.940323	1.949060	-3.285724
H	0.149755	0.567138	-1.685452
H	-0.197184	-0.692127	-2.851147
H	-0.572894	-0.954373	-1.146409
H	0.180614	0.796776	3.258139
H	-1.114998	1.901559	2.798770
H	1.930196	0.163056	1.612411
H	-0.866836	3.304386	0.807783
H	0.565552	4.102129	-1.037104
H	2.669690	2.927344	-1.580654
H	1.972816	-1.059024	-1.055925
H	5.767380	-0.088812	0.687300
H	2.490985	-3.451176	-0.844953
H	6.292528	-2.496181	0.870832
H	4.650365	-4.188892	0.114891

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	1.338104
O1	C14	1.436119
O2	C10	1.209941
O3	C18	1.369655
O3	C21	1.372742
C4	C5	1.488863
C4	C7	1.511723
C4	C6	1.514500
C4	C8	1.508898
C5	C9	1.484624
C5	H27	1.086979
C5	C6	1.536682
C6	H28	1.083548
C6	C10	1.469712
C7	H30	1.090698
C7	H29	1.091466
C7	H31	1.091518
C8	H33	1.091372
C8	H34	1.091811
C8	H32	1.085800
C9	C11	1.335581
C9	H35	1.086053
C11	C12	1.497009
C11	C13	1.496960
C12	H38	1.089802
C12	H37	1.093690
C12	H36	1.093046
C13	H41	1.089828
C13	H40	1.094901
C13	H39	1.094036
C14	H42	1.088888
C14	C15	1.502740
C14	H43	1.090228
C15	C16	1.392303
C15	C17	1.391085
C16	H44	1.083916
C16	C18	1.387726
C17	C19	1.387959
C17	H45	1.081776
C18	C20	1.388603
C19	C20	1.385621
C19	H46	1.081971
C20	H47	1.082448
C21	C22	1.389071
C21	C23	1.386910
C22	C24	1.387165
C22	H48	1.082364
C23	C25	1.387711
C23	H49	1.082257
C24	C26	1.388498
C24	H50	1.081743
C25	C26	1.387576
C25	H51	1.081637
C26	H52	1.081545

Solvation input


CPCM Dielectric	-0.02983433Eh
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	-1117.85331747	Eh
Nuclear Repulsion	2336.45725212	Eh
Electronic Energy	-3454.31056960	Eh
One Electron Energy	-6162.86890483	Eh
Two Electron Energy	2708.55833523	Eh
Potential Energy	-2230.66072156	Eh
Kinetic Energy	1112.80740409	Eh
Virial Ratio	2.00453440
Dispersion correction	-0.028992661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.45839	20.76854	0.31015
y	-6.93080	5.72232	-1.20848
z	-8.20607	8.26008	0.05400
μ [Debye]			3.17423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85331747	Eh
Final Single Point Energy	-1117.88231014
CPCM Dielectric	-0.02983433	Eh
Nuclear Repulsion	2336.45725212	Eh
Dispersion correction	-0.028992661	Eh

Report data

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