Phenothrin_RR_CONF675_gas

Title:	Phenothrin_RR_CONF675_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410712
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_CONF675_gas
O	-0.807633	-1.149826	1.406147
O	-0.722754	-2.959469	0.086857
O	3.233164	2.514242	0.965520
C	-3.059153	-1.454937	-1.375295
C	-3.599286	-2.573175	-0.550695
C	-2.665340	-1.567704	0.089449
C	-3.961325	-0.291112	-1.708600
C	-2.062803	-1.764327	-2.465905
C	-5.028028	-2.639845	-0.148216
C	-1.309531	-1.989923	0.496257
C	-5.482337	-3.082822	1.025012
C	-6.950135	-3.138703	1.323371
C	-4.589903	-3.563326	2.128060
C	0.518721	-1.387667	1.883858
C	1.542285	-0.692488	1.030863
C	1.923609	0.607078	1.338950
C	2.098288	-1.323512	-0.077694
C	2.861421	1.267880	0.558485
C	3.027126	-0.652761	-0.856909
C	3.420719	0.639694	-0.546895
C	3.588255	3.455328	0.042781
C	2.804413	3.719285	-1.074203
C	4.739664	4.189280	0.283180
C	3.186394	4.721891	-1.951001
C	5.105017	5.196854	-0.596969
C	4.334599	5.465619	-1.717843
H	-3.128444	-3.534703	-0.742334
H	-3.123018	-0.832487	0.741228
H	-4.654881	-0.054950	-0.901617
H	-4.552543	-0.504849	-2.601678
H	-3.370570	0.603514	-1.911642
H	-2.593938	-1.960441	-3.399414
H	-1.450066	-2.634473	-2.245067
H	-1.395131	-0.918106	-2.638325
H	-5.754370	-2.330247	-0.894693
H	-7.195017	-2.539089	2.203534
H	-7.266838	-4.160552	1.546188
H	-7.552358	-2.775602	0.491506
H	-3.534522	-3.530793	1.868346
H	-4.833862	-4.594297	2.395946
H	-4.734467	-2.967093	3.032547
H	0.720323	-2.458056	1.941960
H	0.529966	-0.983343	2.895942
H	1.501482	1.116321	2.197156
H	1.801724	-2.332198	-0.329546
H	3.463852	-1.145970	-1.715155
H	4.159480	1.145233	-1.155020
H	1.901638	3.149835	-1.254271
H	5.338272	3.971441	1.157829
H	2.573308	4.928445	-2.818366
H	6.001596	5.771253	-0.405139
H	4.624711	6.248970	-2.404786

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	1.336250
O1	C14	1.429682
O2	C10	1.204963
O3	C18	1.362824
O3	C21	1.364983
C4	C6	1.520947
C4	C7	1.509800
C4	C8	1.509260
C4	C5	1.490693
C5	H27	1.087637
C5	C9	1.485846
C5	C6	1.514269
C6	C10	1.477153
C6	H28	1.083895
C7	H31	1.091134
C7	H30	1.092159
C7	H29	1.089961
C8	H32	1.091789
C8	H34	1.091606
C8	H33	1.086909
C9	H35	1.086578
C9	C11	1.333825
C11	C12	1.498857
C11	C13	1.498011
C12	H37	1.092760
C12	H36	1.092790
C12	H38	1.089272
C13	H41	1.092927
C13	H39	1.087354
C13	H40	1.092785
C14	C15	1.502850
C14	H42	1.090757
C14	H43	1.089917
C15	C16	1.388955
C15	C17	1.391485
C16	C18	1.387543
C16	H44	1.083530
C17	C19	1.385577
C17	H45	1.081123
C18	C20	1.388991
C19	C20	1.386169
C19	H46	1.081929
C20	H47	1.082198
C21	C23	1.386441
C21	C22	1.389869
C22	C24	1.385606
C22	H48	1.082451
C23	C25	1.386849
C23	H49	1.082033
C24	C26	1.387757
C24	H50	1.082063
C25	H51	1.081937
C25	C26	1.386412
C26	H52	1.081524

Total SCF energy

	Value	Units
Total Energy	-1117.84747047	Eh
Nuclear Repulsion	2171.00250470	Eh
Electronic Energy	-3288.84997516	Eh
One Electron Energy	-5830.74749140	Eh
Two Electron Energy	2541.89751624	Eh
Potential Energy	-2230.70369337	Eh
Kinetic Energy	1112.85622290	Eh
Virial Ratio	2.00448508
Dispersion correction	-0.023561073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.47212	30.19345	-0.27867
y	-12.43669	12.90548	0.46879
z	-4.59432	4.45817	-0.13615
μ [Debye]			1.42875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84747047	Eh
Final Single Point Energy	-1117.87103154
Nuclear Repulsion	2171.0025047	Eh
Dispersion correction	-0.023561073	Eh

Report data

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