Phenothrin_RR_CONF436_gas

Title:	Phenothrin_RR_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461608
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_RR_CONF436_gas
O	-0.835023	0.011836	1.010768
O	-0.891651	-2.199669	1.356425
O	3.775493	1.845576	-1.336511
C	-2.860539	-2.091799	-1.087662
C	-3.622069	-2.259276	0.192944
C	-2.610591	-1.145362	0.073049
C	-3.572171	-1.496434	-2.278125
C	-1.836376	-3.133139	-1.467587
C	-5.060411	-1.926530	0.314409
C	-1.368814	-1.205163	0.873836
C	-6.055906	-2.805982	0.438196
C	-7.477110	-2.353049	0.587871
C	-5.861051	-4.291715	0.442249
C	0.379136	0.126626	1.756400
C	1.587372	-0.083399	0.887576
C	2.123778	0.995673	0.195554
C	2.165274	-1.341836	0.752362
C	3.236830	0.820042	-0.615712
C	3.267312	-1.509562	-0.071178
C	3.813290	-0.433586	-0.753393
C	3.902257	3.077404	-0.764498
C	3.622154	4.181713	-1.556106
C	4.343589	3.242229	0.543433
C	3.785368	5.456376	-1.035455
C	4.494190	4.522104	1.053185
C	4.215561	5.633700	0.270987
H	-3.279521	-3.087567	0.805347
H	-3.004963	-0.144008	-0.064215
H	-4.273349	-0.710718	-1.999858
H	-4.139394	-2.265570	-2.805324
H	-2.854552	-1.069039	-2.980472
H	-2.310791	-3.906045	-2.075289
H	-1.383881	-3.617646	-0.606226
H	-1.034381	-2.693377	-2.063634
H	-5.316000	-0.870621	0.311016
H	-7.905614	-2.708544	1.528367
H	-8.105178	-2.754752	-0.211184
H	-7.565852	-1.267475	0.570820
H	-6.463786	-4.757730	-0.340965
H	-6.193279	-4.726820	1.388082
H	-4.827568	-4.590116	0.280405
H	0.378911	-0.566077	2.599129
H	0.368067	1.142266	2.151842
H	1.673281	1.976709	0.292273
H	1.747030	-2.185726	1.283073
H	3.716188	-2.488357	-0.175999
H	4.679911	-0.557150	-1.389364
H	3.282664	4.035634	-2.573094
H	4.571672	2.380658	1.157644
H	3.565855	6.315222	-1.655877
H	4.839376	4.648469	2.070898
H	4.336745	6.629275	0.675552

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	1.429450
O1	C10	1.335953
O2	C10	1.204001
O3	C21	1.364063
O3	C18	1.364342
C4	C5	1.499309
C4	C6	1.518376
C4	C7	1.509332
C4	C8	1.509186
C5	C9	1.481317
C5	C6	1.509393
C5	H27	1.085561
C6	H28	1.084933
C6	C10	1.478799
C7	H30	1.091444
C7	H29	1.089235
C7	H31	1.091300
C8	H34	1.091723
C8	H33	1.086941
C8	H32	1.091675
C9	H35	1.086407
C9	C11	1.334080
C11	C13	1.498462
C11	C12	1.499124
C12	H36	1.092943
C12	H37	1.092851
C12	H38	1.089329
C13	H41	1.087807
C13	H40	1.092837
C13	H39	1.092650
C14	C15	1.502930
C14	H43	1.089964
C14	H42	1.090885
C15	C17	1.391372
C15	C16	1.389612
C16	C18	1.388482
C16	H44	1.083851
C17	H45	1.081079
C17	C19	1.385943
C18	C20	1.386667
C19	H46	1.081904
C19	C20	1.386086
C20	H47	1.082016
C21	C22	1.387299
C21	C23	1.390189
C22	C24	1.386536
C22	H48	1.082062
C23	C25	1.385860
C23	H49	1.082396
C24	C26	1.386831
C24	H50	1.082001
C25	H51	1.082063
C25	C26	1.387485
C26	H52	1.081447

Total SCF energy

	Value	Units
Total Energy	-1117.84786593	Eh
Nuclear Repulsion	2160.17100467	Eh
Electronic Energy	-3278.01887060	Eh
One Electron Energy	-5809.10216857	Eh
Two Electron Energy	2531.08329797	Eh
Potential Energy	-2230.70597626	Eh
Kinetic Energy	1112.85811033	Eh
Virial Ratio	2.00448373
Dispersion correction	-0.023132127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.57583	33.18045	-0.39538
y	-16.76309	17.12187	0.35878
z	-3.41110	3.39401	-0.01709
μ [Debye]			1.35777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84786593	Eh
Final Single Point Energy	-1117.87099806
Nuclear Repulsion	2160.17100467	Eh
Dispersion correction	-0.023132127	Eh

Report data

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