Phenothrin_RS_CONF194_gas

Title:	Phenothrin_RS_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410328
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_CONF194_gas
O	-2.342202	0.674188	-1.310309
O	-3.111450	2.584161	-0.436866
O	3.165804	-0.395453	-1.277526
C	-4.756369	-0.776424	-0.259173
C	-3.857976	-0.670851	0.927132
C	-4.216218	0.584026	0.126537
C	-6.233061	-0.952557	0.020766
C	-4.326328	-1.510034	-1.507056
C	-2.473609	-1.205183	0.944700
C	-3.181485	1.388021	-0.561062
C	-1.495519	-0.735822	1.719004
C	-0.118957	-1.321739	1.682481
C	-1.666826	0.420068	2.656036
C	-1.286972	1.350464	-1.993711
C	-0.007179	1.353362	-1.204025
C	1.003558	0.462785	-1.535804
C	0.188104	2.249230	-0.154942
C	2.209295	0.471723	-0.844577
C	1.388386	2.244128	0.535653
C	2.408711	1.365331	0.198808
C	4.123939	-0.835388	-0.407904
C	5.453631	-0.671783	-0.763053
C	3.783318	-1.475164	0.777600
C	6.449033	-1.154699	0.074167
C	4.786624	-1.945590	1.608990
C	6.121726	-1.786984	1.263587
H	-4.363021	-0.705931	1.889276
H	-4.932615	1.240470	0.606952
H	-6.834913	-0.571094	-0.805974
H	-6.544528	-0.428137	0.925044
H	-6.476799	-2.008432	0.151355
H	-3.256161	-1.494345	-1.684126
H	-4.813807	-1.086722	-2.386786
H	-4.637153	-2.554091	-1.433617
H	-2.253938	-2.038294	0.285177
H	0.603658	-0.561023	1.376234
H	-0.046531	-2.157001	0.986522
H	0.189434	-1.674069	2.670454
H	-1.477025	0.114777	3.688369
H	-2.659357	0.863601	2.614132
H	-0.942979	1.204794	2.423753
H	-1.586578	2.368763	-2.244505
H	-1.149743	0.798211	-2.923496
H	0.869954	-0.242960	-2.347015
H	-0.589458	2.953465	0.107863
H	1.545988	2.947007	1.343339
H	3.346093	1.389567	0.738731
H	5.701383	-0.173456	-1.691037
H	2.742819	-1.608983	1.045229
H	7.486596	-1.027680	-0.205023
H	4.520597	-2.445122	2.531167
H	6.900589	-2.157978	1.915755

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	1.332413
O1	C14	1.427550
O2	C10	1.204608
O3	C18	1.361745
O3	C21	1.366678
C4	C7	1.513277
C4	C8	1.510076
C4	C5	1.491836
C4	C6	1.513724
C5	C9	1.484012
C5	H27	1.087208
C5	C6	1.531015
C6	H28	1.083947
C6	C10	1.479822
C7	H30	1.090755
C7	H31	1.091482
C7	H29	1.091439
C8	H34	1.091815
C8	H32	1.084831
C8	H33	1.091217
C9	C11	1.332857
C9	H35	1.085035
C11	C13	1.497817
C11	C12	1.496514
C12	H38	1.093312
C12	H37	1.089618
C12	H36	1.093000
C13	H41	1.092568
C13	H39	1.093132
C13	H40	1.087932
C14	H42	1.090685
C14	H43	1.090099
C14	C15	1.503823
C15	C17	1.393302
C15	C16	1.387369
C16	C18	1.389848
C16	H44	1.083508
C17	H45	1.081488
C17	C19	1.384783
C18	C20	1.388148
C19	H46	1.082236
C19	C20	1.388096
C20	H47	1.082030
C21	C22	1.385994
C21	C23	1.389516
C22	H48	1.082065
C22	C24	1.387433
C23	H49	1.082668
C23	C25	1.385328
C24	C26	1.386230
C24	H50	1.081951
C25	C26	1.388149
C25	H51	1.081995
C26	H52	1.081475

Total SCF energy

	Value	Units
Total Energy	-1117.84051742	Eh
Nuclear Repulsion	2312.42600274	Eh
Electronic Energy	-3430.26652015	Eh
One Electron Energy	-6113.44453383	Eh
Two Electron Energy	2683.17801368	Eh
Potential Energy	-2230.70197259	Eh
Kinetic Energy	1112.86145517	Eh
Virial Ratio	2.00447411
Dispersion correction	-0.029458595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27199	17.65061	0.37862
y	-8.36919	7.66592	-0.70326
z	8.87478	-8.57967	0.29511
μ [Debye]			2.16429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84051742	Eh
Final Single Point Energy	-1117.86997601
Nuclear Repulsion	2312.42600274	Eh
Dispersion correction	-0.029458595	Eh

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