Resmethrin_RS_CONF37_octanol

Title:	Resmethrin_RS_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408977
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_RS_CONF37_octanol
O	1.680217	1.265401	-1.477027
O	2.751099	1.458273	0.473341
O	-1.461191	2.078339	1.538710
C	4.376539	-1.040788	-0.342953
C	3.083078	-1.594729	0.146069
C	3.088520	-0.475013	-0.905032
C	5.273892	-0.237119	0.566405
C	5.154913	-1.893351	-1.319071
C	2.574417	-1.355392	1.519325
C	2.528584	0.836304	-0.537945
C	1.285286	-1.397265	1.864249
C	0.841058	-1.136123	3.270456
C	0.180837	-1.657708	0.888223
C	0.932668	2.460492	-1.205197
C	-0.204722	2.191839	-0.284846
C	-1.427141	1.512056	-0.599448
C	-0.286037	2.501767	1.029816
C	-2.152211	1.472356	0.543812
C	-3.494169	0.927189	0.890770
C	-3.982473	-0.040866	-0.152066
C	-3.528371	-1.357859	-0.152649
C	-4.868221	0.362869	-1.144993
C	-3.951291	-2.252854	-1.123735
C	-5.295331	-0.531513	-2.119055
C	-4.837544	-1.840984	-2.111379
H	2.797376	-2.550625	-0.285131
H	2.839821	-0.792851	-1.910991
H	5.977850	-0.908841	1.062482
H	5.861447	0.480336	-0.009733
H	4.749084	0.315425	1.339771
H	4.498422	-2.467902	-1.974044
H	5.798686	-1.278323	-1.951187
H	5.792734	-2.601850	-0.786410
H	3.307628	-1.141091	2.291108
H	0.287932	-1.986786	3.677681
H	0.160969	-0.279812	3.306555
H	1.678775	-0.927989	3.936240
H	-0.456232	-0.774634	0.790033
H	-0.464814	-2.466868	1.239476
H	0.532161	-1.919980	-0.108313
H	0.570685	2.782709	-2.180681
H	1.582169	3.245561	-0.815646
H	-1.715132	1.107149	-1.557228
H	0.384489	3.004860	1.709187
H	-4.210708	1.746530	1.005615
H	-3.438927	0.430957	1.864023
H	-2.840812	-1.686970	0.617871
H	-5.231312	1.384012	-1.156604
H	-3.591253	-3.273856	-1.107633
H	-5.988002	-0.203327	-2.883713
H	-5.170869	-2.539039	-2.868764

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	1.336311
O1	C14	1.435606
O2	C10	1.207915
O3	C18	1.354454
O3	C17	1.348796
C4	C8	1.511799
C4	C5	1.489642
C4	C7	1.509324
C4	C6	1.514935
C5	C9	1.483863
C5	H26	1.086875
C5	C6	1.535776
C6	C10	1.472356
C6	H27	1.083894
C7	H29	1.091741
C7	H28	1.092181
C7	H30	1.085736
C8	H32	1.091913
C8	H33	1.092023
C8	H31	1.090907
C9	H34	1.085897
C9	C11	1.335135
C11	C12	1.497649
C11	C13	1.496751
C12	H37	1.090118
C12	H36	1.094117
C12	H35	1.093347
C13	H38	1.093306
C13	H39	1.093153
C13	H40	1.088714
C14	H41	1.089231
C14	H42	1.090841
C14	C15	1.487574
C15	C16	1.433662
C15	C17	1.353146
C16	C18	1.354380
C16	H43	1.078995
C17	H44	1.079005
C18	C19	1.489442
C19	H46	1.093855
C19	H45	1.094503
C19	C20	1.504353
C20	C22	1.390488
C20	C21	1.393083
C21	H47	1.083860
C21	C23	1.386681
C22	H48	1.083837
C22	C24	1.389654
C23	H49	1.082743
C23	C25	1.389432
C24	H50	1.082682
C24	C25	1.387207
C25	H51	1.082598

Solvation input


CPCM Dielectric	-0.02463324Eh
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	-1079.75013995	Eh
Nuclear Repulsion	2199.63986166	Eh
Electronic Energy	-3279.39000161	Eh
One Electron Energy	-5838.74512890	Eh
Two Electron Energy	2559.35512729	Eh
Potential Energy	-2154.61547366	Eh
Kinetic Energy	1074.86533371	Eh
Virial Ratio	2.00454458
Dispersion correction	-0.027422413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.56204	-13.17038	-0.60834
y	-13.04566	12.45840	-0.58726
z	3.30658	-4.09000	-0.78342
μ [Debye]			2.92992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75013995	Eh
Final Single Point Energy	-1079.77756236
CPCM Dielectric	-0.02463324	Eh
Nuclear Repulsion	2199.63986166	Eh
Dispersion correction	-0.027422413	Eh

Report data

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