Resmethrin_RR_CONF598_octanol

Title:	Resmethrin_RR_CONF598_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409340
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_CONF598_octanol
O	1.431413	-1.994131	-0.686069
O	2.150901	-1.142850	1.251255
O	-2.258116	-1.911879	1.717273
C	4.205310	0.167214	-0.796086
C	3.287281	1.184116	-0.182554
C	2.702792	-0.060568	-0.810112
C	4.848612	0.458978	-2.130100
C	5.089541	-0.648493	0.114589
C	3.028602	2.498596	-0.807105
C	2.081456	-1.091991	0.045136
C	3.166111	3.694503	-0.225131
C	2.851615	4.953837	-0.975843
C	3.630281	3.909266	1.183253
C	0.767738	-3.067168	0.004147
C	-0.587918	-2.667579	0.467870
C	-1.802685	-2.717928	-0.290078
C	-0.934682	-2.167167	1.677813
C	-2.783937	-2.251822	0.516737
C	-4.237767	-2.024234	0.313502
C	-4.566159	-0.557938	0.159770
C	-5.059777	0.182420	1.228539
C	-4.347686	0.083326	-1.057167
C	-5.334352	1.536742	1.083920
C	-4.622347	1.434463	-1.205371
C	-5.116924	2.166633	-0.132948
H	3.283980	1.172738	0.902110
H	2.238137	0.057251	-1.783573
H	5.174570	-0.466525	-2.609063
H	5.730399	1.089869	-1.997272
H	4.180299	0.967946	-2.824161
H	4.675560	-0.783086	1.112384
H	6.056105	-0.152691	0.229526
H	5.278580	-1.638216	-0.307818
H	2.688361	2.478697	-1.838656
H	3.727126	5.606106	-1.036671
H	2.509373	4.755593	-1.991665
H	2.074419	5.530154	-0.466169
H	4.520009	4.544206	1.200310
H	2.868262	4.434423	1.764346
H	3.875862	2.990114	1.711128
H	1.383333	-3.429044	0.828018
H	0.696412	-3.865139	-0.733611
H	-1.923694	-3.066987	-1.303941
H	-0.374127	-1.957283	2.575335
H	-4.803917	-2.448337	1.146920
H	-4.538840	-2.569996	-0.582142
H	-5.237636	-0.302930	2.181100
H	-3.961942	-0.481351	-1.898543
H	-5.721460	2.099467	1.924001
H	-4.452715	1.916080	-2.160115
H	-5.333845	3.220918	-0.248006

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	1.438148
O1	C10	1.330817
O2	C10	1.209187
O3	C17	1.348409
O3	C18	1.354007
C4	C7	1.509489
C4	C6	1.519751
C4	C8	1.508831
C4	C5	1.501096
C5	H26	1.084729
C5	C9	1.478119
C5	C6	1.511521
C6	H27	1.085086
C6	C10	1.476936
C7	H29	1.092344
C7	H28	1.091884
C7	H30	1.089684
C8	H33	1.092573
C8	H31	1.088619
C8	H32	1.092372
C9	C11	1.337085
C9	H34	1.086397
C11	C12	1.499466
C11	C13	1.498373
C12	H37	1.093592
C12	H36	1.090103
C12	H35	1.093469
C13	H38	1.093186
C13	H40	1.088027
C13	H39	1.092763
C14	H42	1.089097
C14	C15	1.487452
C14	H41	1.090264
C15	C17	1.354481
C15	C16	1.432717
C16	H43	1.079075
C16	C18	1.353167
C17	H44	1.078804
C18	C19	1.485504
C19	H45	1.093149
C19	H46	1.091183
C19	C20	1.510463
C20	C21	1.390703
C20	C22	1.392798
C21	H47	1.083776
C21	C23	1.389422
C22	H48	1.084238
C22	C24	1.386713
C23	H49	1.082704
C23	C25	1.387374
C24	H50	1.082712
C24	C25	1.389522
C25	H51	1.082502

Solvation input


CPCM Dielectric	-0.02569033Eh
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	-1079.75489493	Eh
Nuclear Repulsion	2064.61715258	Eh
Electronic Energy	-3144.37204750	Eh
One Electron Energy	-5568.75340552	Eh
Two Electron Energy	2424.38135802	Eh
Potential Energy	-2154.61144033	Eh
Kinetic Energy	1074.85654541	Eh
Virial Ratio	2.00455721
Dispersion correction	-0.021648587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.02857	-23.01731	0.01126
y	18.45832	-18.55359	-0.09527
z	-6.39778	5.33452	-1.06326
μ [Debye]			2.71358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75489493	Eh
Final Single Point Energy	-1079.77654351
CPCM Dielectric	-0.02569033	Eh
Nuclear Repulsion	2064.61715258	Eh
Dispersion correction	-0.021648587	Eh

Report data

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