Resmethrin_RS_CONF4_octanol

Title:	Resmethrin_RS_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404832
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_CONF4_octanol
O	2.171772	1.899758	-0.776004
O	2.220857	0.873327	1.207779
O	-2.138703	2.712013	-0.875411
C	4.211169	-1.103094	-0.156546
C	2.851632	-1.656462	-0.403756
C	3.145827	-0.190307	-0.735067
C	4.723980	-0.913208	1.249242
C	5.300757	-1.489183	-1.130092
C	1.938747	-2.047096	0.699186
C	2.481424	0.879609	0.027648
C	0.605869	-2.056684	0.622848
C	-0.235072	-2.481287	1.787207
C	-0.154361	-1.613256	-0.588508
C	1.442078	3.007129	-0.225062
C	-0.022291	2.744015	-0.212150
C	-0.808118	2.043308	0.761362
C	-0.892759	3.121504	-1.178049
C	-2.084396	2.053833	0.307485
C	-3.349155	1.466364	0.825612
C	-3.626259	0.085056	0.275434
C	-3.683583	-1.012036	1.128860
C	-3.813677	-0.121205	-1.090721
C	-3.918513	-2.289043	0.633463
C	-4.042414	-1.395561	-1.588609
C	-4.095269	-2.485249	-0.728055
H	2.755114	-2.258603	-1.303762
H	3.252967	0.030680	-1.790685
H	5.220744	-1.826555	1.583364
H	5.463982	-0.110967	1.279211
H	3.951761	-0.675688	1.975111
H	4.917943	-1.615060	-2.143887
H	6.085478	-0.730494	-1.162991
H	5.764221	-2.432230	-0.832680
H	2.402780	-2.365864	1.628047
H	-0.886555	-1.665573	2.112107
H	0.369581	-2.787353	2.641152
H	-0.891429	-3.313907	1.520943
H	0.484893	-1.393349	-1.442096
H	-0.732492	-0.710958	-0.368664
H	-0.875223	-2.374127	-0.897861
H	1.667878	3.842499	-0.886368
H	1.814929	3.258244	0.768384
H	-0.465667	1.592672	1.679325
H	-0.767869	3.677525	-2.094762
H	-4.183852	2.134931	0.596192
H	-3.281851	1.415692	1.913031
H	-3.542557	-0.868329	2.193840
H	-3.783876	0.717417	-1.776023
H	-3.960938	-3.129659	1.314593
H	-4.183320	-1.538197	-2.652650
H	-4.275691	-3.479006	-1.117680

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	1.436057
O1	C10	1.335082
O2	C10	1.208571
O3	C18	1.354767
O3	C17	1.345975
C4	C7	1.508400
C4	C5	1.488513
C4	C8	1.511310
C4	C6	1.517505
C5	H26	1.087152
C5	C9	1.484060
C5	C6	1.531642
C6	H27	1.083810
C6	C10	1.472374
C7	H29	1.091830
C7	H30	1.086105
C7	H28	1.092069
C8	H31	1.090950
C8	H33	1.092058
C8	H32	1.092007
C9	H34	1.086150
C9	C11	1.335097
C11	C13	1.497318
C11	C12	1.497732
C12	H37	1.093141
C12	H35	1.093334
C12	H36	1.090185
C13	H38	1.088861
C13	H39	1.093942
C13	H40	1.092825
C14	C15	1.487875
C14	H41	1.089107
C14	H42	1.090418
C15	C17	1.353947
C15	C16	1.433960
C16	C18	1.354622
C16	H43	1.078426
C17	H44	1.079407
C18	C19	1.487680
C19	H46	1.090678
C19	H45	1.093771
C19	C20	1.512446
C20	C22	1.394291
C20	C21	1.391126
C21	H47	1.083846
C21	C23	1.389733
C22	H48	1.083427
C22	C24	1.387154
C23	C25	1.386892
C23	H49	1.082762
C24	C25	1.389520
C24	H50	1.082766
C25	H51	1.082549

Solvation input


CPCM Dielectric	-0.02448519Eh
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	-1079.74997617	Eh
Nuclear Repulsion	2226.92732014	Eh
Electronic Energy	-3306.67729631	Eh
One Electron Energy	-5893.68324459	Eh
Two Electron Energy	2587.00594828	Eh
Potential Energy	-2154.61390667	Eh
Kinetic Energy	1074.86393050	Eh
Virial Ratio	2.00454573
Dispersion correction	-0.029014959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58222	-11.63980	-0.05758
y	-15.89724	15.88181	-0.01543
z	2.62861	-3.31053	-0.68191
μ [Debye]			1.73990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74997617	Eh
Final Single Point Energy	-1079.77899113
CPCM Dielectric	-0.02448519	Eh
Nuclear Repulsion	2226.92732014	Eh
Dispersion correction	-0.029014959	Eh

Report data

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