benalaxyl_CONF61_octanol

Title:	benalaxyl_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380881
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF61_octanol
O	3.254380	0.521173	-1.144913
O	1.445297	1.701918	0.734177
O	4.219266	0.199304	0.837252
N	0.856547	-0.306133	-0.076220
C	2.118375	-0.891702	0.374563
C	-0.153625	-1.180842	-0.577447
C	-0.113622	-1.553094	-1.930364
C	-1.148751	-1.662268	0.279271
C	0.648404	1.020533	0.105266
C	-0.575145	1.639720	-0.541842
C	2.114817	-1.335156	1.826792
C	3.299620	0.027391	0.079028
C	-1.084992	-2.421285	-2.410768
C	-2.104086	-2.533499	-0.244794
C	-1.786930	1.653578	0.355177
C	0.937221	-1.022578	-2.857474
C	-1.260498	-1.292984	1.729478
C	-2.074301	-2.913820	-1.571976
C	-1.748667	2.286079	1.595723
C	-2.967962	1.040921	-0.049808
C	-2.866938	2.296719	2.416237
C	-4.089422	1.053364	0.768202
C	-4.041209	1.678387	2.006277
C	4.291345	1.420272	-1.527167
H	2.279147	-1.779144	-0.247526
H	-0.820523	1.137932	-1.478028
H	-0.294801	2.664929	-0.792831
H	1.951952	-0.502580	2.509663
H	1.337420	-2.078865	1.991342
H	3.063312	-1.805890	2.081095
H	-1.069113	-2.711283	-3.454243
H	-2.883690	-2.911223	0.406252
H	1.924915	-1.429004	-2.633762
H	0.705477	-1.289920	-3.887647
H	1.024009	0.062595	-2.808857
H	-1.085881	-2.165468	2.362461
H	-0.566964	-0.519114	2.043275
H	-2.266779	-0.935900	1.951397
H	-2.825285	-3.590532	-1.959342
H	-0.840557	2.776582	1.925367
H	-3.011347	0.543416	-1.011350
H	-2.822080	2.792262	3.377774
H	-5.000409	0.570676	0.437679
H	-4.913935	1.688032	2.646660
H	4.048071	1.746376	-2.534870
H	5.266342	0.932341	-1.534980
H	4.328456	2.289676	-0.870110

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	C24	1.424708
O1	C12	1.320568
O2	C9	1.222642
O3	C12	1.204245
N4	C9	1.355103
N4	C5	1.462295
N4	C6	1.427162
C5	H25	1.095626
C5	C11	1.518431
C5	C12	1.525586
C6	C7	1.403765
C6	C8	1.398575
C7	C16	1.498416
C7	C13	1.388562
C8	C14	1.395117
C8	C17	1.500653
C9	C10	1.516316
C10	C15	1.507733
C10	H26	1.090159
C10	H27	1.092081
C11	H30	1.088992
C11	H28	1.089046
C11	H29	1.088359
C13	C18	1.387406
C13	H31	1.083139
C14	H32	1.083660
C14	C18	1.380921
C15	C19	1.393010
C15	C20	1.390754
C16	H34	1.089235
C16	H33	1.091223
C16	H35	1.089723
C17	H37	1.085510
C17	H36	1.091965
C17	H38	1.090577
C18	H39	1.082575
C19	C21	1.387042
C19	H40	1.083477
C20	C22	1.388153
C20	H41	1.083493
C21	H42	1.082649
C21	C23	1.388997
C22	H43	1.082650
C22	C23	1.387735
C23	H44	1.082513
C24	H47	1.090396
C24	H45	1.086734
C24	H46	1.090301

Solvation input


CPCM Dielectric	-0.02930924Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.54696622	Eh
Nuclear Repulsion	2183.86579557	Eh
Electronic Energy	-3240.41276179	Eh
One Electron Energy	-5777.25121031	Eh
Two Electron Energy	2536.83844852	Eh
Potential Energy	-2108.43729079	Eh
Kinetic Energy	1051.89032457	Eh
Virial Ratio	2.00442693
Dispersion correction	-0.030261592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23495	0.65745	-1.57750
y	-4.04170	2.73366	-1.30804
z	-1.52635	-0.14549	-1.67183
μ [Debye]			6.72233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54696622	Eh
Final Single Point Energy	-1056.57722782
CPCM Dielectric	-0.02930924	Eh
Nuclear Repulsion	2183.86579557	Eh
Dispersion correction	-0.030261592	Eh

Report data

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