Resmethrin_RR_CONF1_octanol

Title:	Resmethrin_RR_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445460
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF1_octanol
O	1.921379	-2.245266	-0.818029
O	1.929013	-1.701802	1.350225
O	-2.298862	-1.989224	-1.004556
C	3.608947	0.787730	0.497662
C	2.166122	1.136139	0.364249
C	2.698286	-0.134303	-0.288898
C	4.615198	1.538945	-0.341893
C	4.151626	0.387626	1.847884
C	1.680590	2.259196	-0.478479
C	2.170117	-1.418746	0.199521
C	0.624417	2.208016	-1.295102
C	0.207742	3.397974	-2.104215
C	-0.212555	0.979493	-1.489178
C	1.053820	-3.368912	-0.575319
C	-0.348652	-2.887491	-0.442633
C	-1.042455	-2.490442	0.746664
C	-1.169463	-2.558412	-1.468713
C	-2.215499	-1.946768	0.347145
C	-3.296626	-1.237759	1.078890
C	-3.157529	0.258889	0.915542
C	-3.986653	0.968375	0.054546
C	-2.148081	0.942345	1.590884
C	-3.815374	2.335998	-0.126378
C	-1.973225	2.305920	1.411999
C	-2.808166	3.008404	0.550552
H	1.577444	0.944101	1.259548
H	2.815524	-0.084239	-1.365362
H	5.518634	0.941891	-0.481568
H	4.909039	2.470003	0.147406
H	4.231805	1.790556	-1.331094
H	3.397060	-0.035551	2.506085
H	4.564680	1.266253	2.347909
H	4.959358	-0.340466	1.748943
H	2.227287	3.195347	-0.396941
H	0.199516	3.161748	-3.171898
H	-0.810215	3.706269	-1.850192
H	0.866892	4.253171	-1.954393
H	-1.274146	1.235837	-1.505030
H	0.004639	0.510861	-2.453731
H	-0.062734	0.231576	-0.713837
H	1.379430	-3.936575	0.296764
H	1.173787	-4.001895	-1.452909
H	-0.703520	-2.587786	1.765558
H	-1.079543	-2.664062	-2.539271
H	-3.225056	-1.509521	2.133404
H	-4.278825	-1.566357	0.730815
H	-4.774615	0.450385	-0.479769
H	-1.487598	0.400106	2.258580
H	-4.470344	2.874818	-0.799541
H	-1.182604	2.821733	1.942246
H	-2.673714	4.073396	0.409945

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	1.334322
O1	C14	1.440190
O2	C10	1.209286
O3	C18	1.354934
O3	C17	1.347204
C4	C8	1.509200
C4	C6	1.515957
C4	C5	1.490279
C4	C7	1.510536
C5	H26	1.088568
C5	C9	1.485661
C5	C6	1.524409
C6	C10	1.472178
C6	H27	1.083986
C7	H28	1.091870
C7	H29	1.092074
C7	H30	1.090329
C8	H33	1.091942
C8	H31	1.087050
C8	H32	1.092073
C9	H34	1.087154
C9	C11	1.336037
C11	C12	1.498093
C11	C13	1.499152
C12	H37	1.090086
C12	H35	1.093534
C12	H36	1.093531
C13	H39	1.094144
C13	H38	1.092217
C13	H40	1.087649
C14	H41	1.090317
C14	H42	1.088680
C14	C15	1.488724
C15	C17	1.354571
C15	C16	1.432982
C16	H43	1.078192
C16	C18	1.353229
C17	H44	1.079510
C18	C19	1.485591
C19	H46	1.092633
C19	C20	1.511948
C19	H45	1.091319
C20	C21	1.390011
C20	C22	1.393623
C21	C23	1.390130
C21	H47	1.083831
C22	H48	1.084472
C22	C24	1.386330
C23	H49	1.082802
C23	C25	1.387383
C24	H50	1.082731
C24	C25	1.390216
C25	H51	1.082615

Solvation input


CPCM Dielectric	-0.02309027Eh
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	-1079.75018657	Eh
Nuclear Repulsion	2273.30441357	Eh
Electronic Energy	-3353.05460014	Eh
One Electron Energy	-5986.18830584	Eh
Two Electron Energy	2633.13370570	Eh
Potential Energy	-2154.61608949	Eh
Kinetic Energy	1074.86590292	Eh
Virial Ratio	2.00454409
Dispersion correction	-0.030805014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.21710	-11.38426	-0.16715
y	16.38912	-16.08715	0.30197
z	-2.87546	2.06057	-0.81489
μ [Debye]			2.24942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75018657	Eh
Final Single Point Energy	-1079.78099158
CPCM Dielectric	-0.02309027	Eh
Nuclear Repulsion	2273.30441357	Eh
Dispersion correction	-0.030805014	Eh

Report data

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