Phenothrin_RS_CONF131_gas

Title:	Phenothrin_RS_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462021
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF131_gas
O	-1.689795	1.963388	-0.830068
O	-1.122442	1.171135	1.182279
O	2.916342	0.435710	-2.128219
C	-1.900680	-1.562494	-0.196354
C	-3.104525	-1.167531	0.602060
C	-2.453717	-0.152537	-0.328401
C	-2.124891	-2.457036	-1.392055
C	-0.582959	-1.817865	0.490570
C	-3.091542	-1.051273	2.072745
C	-1.693600	1.025258	0.135557
C	-3.959350	-1.630784	2.906966
C	-3.823870	-1.448262	4.389824
C	-5.108727	-2.503338	2.498948
C	-0.914683	3.125296	-0.613827
C	0.547095	2.938601	-0.931578
C	1.059484	1.737950	-1.393876
C	1.404034	4.025362	-0.772314
C	2.416034	1.624412	-1.670467
C	2.748963	3.909190	-1.074442
C	3.269784	2.701434	-1.519590
C	2.933211	-0.629218	-1.277350
C	2.974274	-1.891282	-1.858918
C	2.942742	-0.494545	0.105968
C	3.034788	-3.016241	-1.053143
C	3.000599	-1.631949	0.898269
C	3.047099	-2.894916	0.329526
H	-4.041190	-1.529065	0.191474
H	-2.999343	0.035824	-1.245793
H	-2.102183	-3.506665	-1.092514
H	-1.345066	-2.309291	-2.141830
H	-3.087265	-2.271134	-1.871252
H	0.246891	-1.697248	-0.207678
H	-0.556492	-2.846632	0.853476
H	-0.395372	-1.165021	1.337115
H	-2.303609	-0.451366	2.508831
H	-3.661514	-2.406118	4.891359
H	-4.734964	-1.023363	4.819366
H	-2.994705	-0.790786	4.647083
H	-5.002712	-3.501503	2.931384
H	-5.211522	-2.626990	1.423223
H	-6.051705	-2.101514	2.877831
H	-1.025412	3.483873	0.412926
H	-1.340296	3.879918	-1.277753
H	0.423075	0.877049	-1.552231
H	1.015135	4.970616	-0.412136
H	3.403966	4.761468	-0.952014
H	4.322110	2.594032	-1.746385
H	2.964706	-1.980266	-2.937439
H	2.902186	0.482074	0.569548
H	3.067146	-3.995586	-1.512324
H	3.004969	-1.521494	1.974645
H	3.089871	-3.775413	0.955898

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	1.413361
O1	C10	1.346304
O2	C10	1.201303
O3	C18	1.368524
O3	C21	1.363207
C4	C8	1.507802
C4	C5	1.497566
C4	C7	1.510025
C4	C6	1.520285
C5	C9	1.475330
C5	C6	1.522998
C5	H27	1.084725
C6	H28	1.083880
C6	C10	1.476562
C7	H29	1.091770
C7	H31	1.091033
C7	H30	1.091842
C8	H34	1.085372
C8	H33	1.091221
C8	H32	1.091215
C9	H35	1.082080
C9	C11	1.335982
C11	C12	1.500179
C11	C13	1.499632
C12	H36	1.093337
C12	H38	1.089023
C12	H37	1.093224
C13	H40	1.087677
C13	H41	1.092805
C13	H39	1.092965
C14	H42	1.093188
C14	H43	1.091512
C14	C15	1.507520
C15	C17	1.393111
C15	C16	1.384855
C16	C18	1.389108
C16	H44	1.082240
C17	C19	1.383333
C17	H45	1.083732
C18	C20	1.382617
C19	H46	1.081848
C19	C20	1.388555
C20	H47	1.081832
C21	C23	1.389891
C21	C22	1.390221
C22	C24	1.385088
C22	H48	1.082228
C23	H49	1.081821
C23	C25	1.387363
C24	C26	1.388036
C24	H50	1.082133
C25	C26	1.385899
C25	H51	1.082037
C26	H52	1.081409

Total SCF energy

	Value	Units
Total Energy	-1117.84447113	Eh
Nuclear Repulsion	2315.75654814	Eh
Electronic Energy	-3433.60101927	Eh
One Electron Energy	-6120.34317673	Eh
Two Electron Energy	2686.74215747	Eh
Potential Energy	-2230.69057944	Eh
Kinetic Energy	1112.84610832	Eh
Virial Ratio	2.00449151
Dispersion correction	-0.027201031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.08576	19.66798	-0.41778
y	-17.18019	17.11818	-0.06201
z	13.33209	-13.43992	-0.10783
μ [Debye]			1.10799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84447113	Eh
Final Single Point Energy	-1117.87167216
Nuclear Repulsion	2315.75654814	Eh
Dispersion correction	-0.027201031	Eh

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