Resmethrin_RR_CONF209_octanol

Title:	Resmethrin_RR_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462928
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF209_octanol
O	1.534841	-1.733852	0.534614
O	1.493033	-1.313930	-1.660058
O	-2.705506	-2.172010	-0.482094
C	2.048288	1.610195	-0.645902
C	3.305235	1.010895	-1.202261
C	2.515071	0.246623	-0.161759
C	2.149332	2.733155	0.357041
C	0.850242	1.738763	-1.554345
C	4.647310	1.526125	-0.856580
C	1.803570	-0.990334	-0.537275
C	5.562015	1.988185	-1.715313
C	6.891496	2.482033	-1.228535
C	5.372334	2.074414	-3.198936
C	0.779721	-2.941676	0.340281
C	-0.680022	-2.660751	0.276881
C	-1.582011	-2.546263	1.384067
C	-1.426573	-2.420976	-0.827593
C	-2.797275	-2.251659	0.866347
C	-4.118491	-1.962379	1.483484
C	-4.408381	-0.480154	1.516283
C	-4.054654	0.279324	2.628040
C	-4.993787	0.158144	0.426542
C	-4.283053	1.648087	2.653732
C	-5.220687	1.527874	0.448177
C	-4.867044	2.277048	1.562370
H	3.195607	0.623980	-2.210096
H	2.923569	0.241125	0.843308
H	2.963656	2.598007	1.068041
H	1.223886	2.817869	0.930162
H	2.309364	3.686160	-0.152140
H	0.837755	1.004043	-2.356325
H	0.851542	2.726400	-2.020284
H	-0.082689	1.642546	-0.994712
H	4.902410	1.526837	0.199527
H	6.994968	2.393846	-0.146888
H	7.711589	1.925846	-1.691018
H	7.042472	3.531431	-1.496545
H	5.491667	3.106936	-3.537930
H	6.134920	1.491249	-3.721897
H	4.398243	1.729632	-3.540311
H	1.013308	-3.554906	1.209144
H	1.127354	-3.472418	-0.546263
H	-1.346786	-2.673391	2.429624
H	-1.196621	-2.405372	-1.881303
H	-4.110772	-2.361962	2.498361
H	-4.908095	-2.488938	0.940960
H	-3.598440	-0.205335	3.483754
H	-5.279529	-0.418348	-0.445693
H	-4.007637	2.222928	3.529060
H	-5.678367	2.010291	-0.406321
H	-5.048320	3.344138	1.581469

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	1.331909
O1	C14	1.437641
O2	C10	1.209045
O3	C18	1.353905
O3	C17	1.347970
C4	C7	1.509021
C4	C5	1.499537
C4	C6	1.520398
C4	C8	1.509010
C5	C9	1.478554
C5	H26	1.085105
C5	C6	1.513643
C6	C10	1.475571
C6	H27	1.084924
C7	H30	1.092288
C7	H29	1.091831
C7	H28	1.089454
C8	H32	1.092029
C8	H33	1.092157
C8	H31	1.087723
C9	H34	1.086480
C9	C11	1.337014
C11	C12	1.499453
C11	C13	1.498183
C12	H35	1.090158
C12	H37	1.093554
C12	H36	1.093520
C13	H38	1.093279
C13	H40	1.088239
C13	H39	1.093210
C14	C15	1.487880
C14	H41	1.088824
C14	H42	1.090182
C15	C17	1.354508
C15	C16	1.432673
C16	H43	1.079204
C16	C18	1.353400
C17	H44	1.078622
C18	C19	1.486658
C19	H46	1.093193
C19	H45	1.090734
C19	C20	1.510663
C20	C22	1.391999
C20	C21	1.392097
C21	H47	1.084100
C21	C23	1.387926
C22	H48	1.083875
C22	C24	1.388565
C23	C25	1.388419
C23	H49	1.082818
C24	C25	1.388435
C24	H50	1.082758
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02483005Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75470136	Eh
Nuclear Repulsion	2079.53354557	Eh
Electronic Energy	-3159.28824694	Eh
One Electron Energy	-5598.52617137	Eh
Two Electron Energy	2439.23792443	Eh
Potential Energy	-2154.61272241	Eh
Kinetic Energy	1074.85802105	Eh
Virial Ratio	2.00455565
Dispersion correction	-0.022217989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.45956	-22.28869	0.17087
y	19.78613	-19.47240	0.31373
z	-5.48226	6.45844	0.97618
μ [Debye]			2.64218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75470136	Eh
Final Single Point Energy	-1079.77691935
CPCM Dielectric	-0.02483005	Eh
Nuclear Repulsion	2079.53354557	Eh
Dispersion correction	-0.022217989	Eh

Report data

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