Resmethrin_RS_CONF67_octanol

Title:	Resmethrin_RS_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444921
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_CONF67_octanol
O	2.137343	2.018122	0.327007
O	2.108749	0.141518	1.542305
O	-2.048178	1.946509	-1.120721
C	4.824680	-0.546359	0.204355
C	3.797881	-0.951299	-0.794545
C	3.755323	0.455636	-0.175193
C	4.868722	-1.179077	1.573530
C	6.199600	-0.211484	-0.327649
C	2.743676	-1.954007	-0.515504
C	2.607523	0.815936	0.672506
C	1.614712	-2.042913	-1.223748
C	0.588777	-3.094804	-0.941318
C	1.300986	-1.080251	-2.336165
C	0.923360	2.480313	0.936609
C	-0.272994	1.973165	0.211543
C	-0.813257	0.645255	0.176602
C	-1.067828	2.710118	-0.600229
C	-1.883514	0.686849	-0.651600
C	-2.883690	-0.336420	-1.060341
C	-4.060368	-0.378795	-0.114623
C	-5.134994	0.492385	-0.268587
C	-4.066232	-1.270120	0.954279
C	-6.193468	0.472868	0.629598
C	-5.123376	-1.292601	1.852921
C	-6.191057	-0.419888	1.692984
H	4.117416	-0.918326	-1.833531
H	4.077835	1.253884	-0.833295
H	5.291363	-0.485116	2.302648
H	3.900442	-1.498036	1.947279
H	5.516767	-2.057500	1.546501
H	6.816115	-1.110397	-0.393775
H	6.155994	0.231919	-1.323564
H	6.712223	0.495259	0.328233
H	2.917638	-2.663063	0.287648
H	0.401626	-3.708913	-1.826567
H	-0.371143	-2.643037	-0.673219
H	0.887609	-3.757343	-0.128664
H	0.331717	-1.289500	-2.789044
H	2.048175	-1.123565	-3.132786
H	1.279745	-0.045998	-1.984634
H	0.968498	3.566208	0.866235
H	0.899122	2.216632	1.994482
H	-0.455844	-0.224737	0.703792
H	-1.049076	3.749698	-0.889983
H	-2.391463	-1.310146	-1.079333
H	-3.223136	-0.133599	-2.078902
H	-5.147504	1.190793	-1.097517
H	-3.234705	-1.953704	1.083404
H	-7.023541	1.155343	0.497092
H	-5.113979	-1.994825	2.677038
H	-7.017550	-0.436888	2.391965

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	1.336297
O1	C14	1.434918
O2	C10	1.208373
O3	C18	1.354227
O3	C17	1.347255
C4	C7	1.508944
C4	C5	1.488655
C4	C8	1.511812
C4	C6	1.513795
C5	C9	1.481430
C5	H26	1.087512
C5	C6	1.537815
C6	H27	1.083657
C6	C10	1.471684
C7	H28	1.091705
C7	H30	1.091934
C7	H29	1.085813
C8	H33	1.091993
C8	H32	1.091034
C8	H31	1.092020
C9	C11	1.335692
C9	H34	1.085392
C11	C13	1.504199
C11	C12	1.496257
C12	H37	1.090259
C12	H35	1.093536
C12	H36	1.094265
C13	H39	1.093057
C13	H40	1.092568
C13	H38	1.090122
C14	H41	1.089109
C14	H42	1.090509
C14	C15	1.488013
C15	C16	1.434033
C15	C17	1.354191
C16	H43	1.078220
C16	C18	1.353920
C17	H44	1.079368
C18	C19	1.488120
C19	H46	1.092624
C19	H45	1.091233
C19	C20	1.510215
C20	C22	1.391778
C20	C21	1.391934
C21	C23	1.388339
C21	H47	1.084000
C22	C24	1.387666
C22	H48	1.084158
C23	H49	1.082752
C23	C25	1.388456
C24	H50	1.082763
C24	C25	1.388218
C25	H51	1.082568

Solvation input


CPCM Dielectric	-0.02537909Eh
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	-1079.74822683	Eh
Nuclear Repulsion	2164.28247454	Eh
Electronic Energy	-3244.03070137	Eh
One Electron Energy	-5767.97716916	Eh
Two Electron Energy	2523.94646779	Eh
Potential Energy	-2154.60793533	Eh
Kinetic Energy	1074.85970850	Eh
Virial Ratio	2.00454805
Dispersion correction	-0.026555001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.33263	-16.07928	0.25335
y	-12.87005	13.10037	0.23032
z	-3.73865	2.88088	-0.85778
μ [Debye]			2.34757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74822683	Eh
Final Single Point Energy	-1079.77478183
CPCM Dielectric	-0.02537909	Eh
Nuclear Repulsion	2164.28247454	Eh
Dispersion correction	-0.026555001	Eh

Report data

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