Bioresmethrin_CONF425_octanol

Title:	Bioresmethrin_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454553
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF425_octanol
O	-1.532956	2.107508	0.670358
O	-2.192051	1.242485	-1.282832
O	2.227699	1.955243	-1.620120
C	-4.255563	-0.188298	0.656193
C	-3.225775	-1.148028	0.140905
C	-2.780065	0.158331	0.768887
C	-5.133498	0.518512	-0.347040
C	-4.963461	-0.467564	1.960095
C	-2.905247	-2.427456	0.801821
C	-2.154277	1.195545	-0.075198
C	-2.673956	-3.596697	0.194484
C	-2.350527	-4.824901	0.992454
C	-2.701820	-3.815364	-1.287899
C	-0.829613	3.164006	-0.005721
C	0.532250	2.732664	-0.419576
C	1.712538	2.710171	0.393021
C	0.914255	2.258711	-1.629238
C	2.711136	2.233687	-0.385985
C	4.146060	1.944090	-0.129984
C	4.417454	0.460328	-0.053321
C	4.857135	-0.244847	-1.169044
C	4.193929	-0.232563	1.133654
C	5.071592	-1.615589	-1.100048
C	4.409004	-1.601006	1.206270
C	4.847738	-2.297809	0.087393
H	-3.146692	-1.151941	-0.940572
H	-2.382261	0.101817	1.776514
H	-5.413189	1.513635	0.005907
H	-4.668270	0.626850	-1.324570
H	-6.055776	-0.048763	-0.488961
H	-5.363839	0.457401	2.380256
H	-5.802864	-1.148609	1.804447
H	-4.312977	-0.910222	2.713566
H	-2.844761	-2.405428	1.886205
H	-3.104650	-5.601962	0.839289
H	-2.291577	-4.621440	2.061732
H	-1.396365	-5.257296	0.679151
H	-3.028820	-2.949528	-1.858887
H	-3.367488	-4.644062	-1.540481
H	-1.711395	-4.095980	-1.654556
H	-0.769533	3.966768	0.727765
H	-1.409063	3.529084	-0.853910
H	1.799212	3.018841	1.423428
H	0.384944	2.099745	-2.555825
H	4.420981	2.424603	0.810151
H	4.764726	2.397088	-0.909432
H	5.039335	0.280893	-2.099111
H	3.850739	0.304808	2.010478
H	5.416064	-2.150557	-1.976106
H	4.236016	-2.124031	2.138389
H	5.017818	-3.365401	0.143415

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	1.438041
O1	C10	1.331754
O2	C10	1.209136
O3	C18	1.354375
O3	C17	1.348077
C4	C5	1.499022
C4	C6	1.519851
C4	C8	1.509725
C4	C7	1.508916
C5	C6	1.516441
C5	C9	1.475291
C5	H26	1.084372
C6	H27	1.084783
C6	C10	1.476449
C7	H29	1.087998
C7	H28	1.092277
C7	H30	1.092034
C8	H33	1.089401
C8	H31	1.091970
C8	H32	1.092083
C9	H34	1.086293
C9	C11	1.337714
C11	C13	1.498683
C11	C12	1.499949
C12	H36	1.090058
C12	H35	1.093611
C12	H37	1.093412
C13	H40	1.092760
C13	H38	1.087487
C13	H39	1.092544
C14	H41	1.089054
C14	C15	1.487280
C14	H42	1.090169
C15	C17	1.354194
C15	C16	1.433143
C16	C18	1.353176
C16	H43	1.079133
C17	H44	1.078890
C18	C19	1.486072
C19	H45	1.091022
C19	H46	1.093386
C19	C20	1.510325
C20	C21	1.391197
C20	C22	1.392469
C21	H47	1.083801
C21	C23	1.389131
C22	C24	1.387143
C22	H48	1.084144
C23	H49	1.082742
C23	C25	1.387642
C24	H50	1.082740
C24	C25	1.389211
C25	H51	1.082506

Solvation input


CPCM Dielectric	-0.02572172Eh
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	-1079.75514857	Eh
Nuclear Repulsion	2078.67590176	Eh
Electronic Energy	-3158.43105032	Eh
One Electron Energy	-5596.91838726	Eh
Two Electron Energy	2438.48733694	Eh
Potential Energy	-2154.61044501	Eh
Kinetic Energy	1074.85529644	Eh
Virial Ratio	2.00455862
Dispersion correction	-0.021625181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.78163	20.83875	0.05713
y	-18.73571	18.77866	0.04295
z	5.54245	-4.49104	1.05140
μ [Debye]			2.67863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75514857	Eh
Final Single Point Energy	-1079.77677375
CPCM Dielectric	-0.02572172	Eh
Nuclear Repulsion	2078.67590176	Eh
Dispersion correction	-0.021625181	Eh

Report data

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