benalaxyl_CONF72_octanol

Title:	benalaxyl_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380875
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_CONF72_octanol
O	3.597034	1.204705	-0.544175
O	0.464748	1.647907	-0.406601
O	2.630958	0.404279	1.301011
N	0.585535	-0.590120	-0.445944
C	1.982723	-0.470192	-0.859115
C	-0.076902	-1.853492	-0.479893
C	-0.538351	-2.330125	-1.714101
C	-0.243994	-2.588768	0.695614
C	-0.094446	0.571930	-0.271462
C	-1.565808	0.468044	0.081573
C	2.707219	-1.810971	-0.876216
C	2.732018	0.441773	0.101643
C	-1.168929	-3.567434	-1.755070
C	-0.884127	-3.824581	0.613862
C	-2.123033	1.776992	0.556990
C	-0.357782	-1.530472	-2.969380
C	0.200331	-2.078180	2.032711
C	-1.340018	-4.312103	-0.597416
C	-1.817915	2.242738	1.833688
C	-2.950340	2.543744	-0.254578
C	-2.331437	3.446791	2.289957
C	-3.469726	3.750005	0.199646
C	-3.161272	4.205032	1.472896
C	4.450529	2.036191	0.241151
H	2.036035	-0.030698	-1.859038
H	-1.719869	-0.302992	0.838845
H	-2.108761	0.120130	-0.802664
H	3.747553	-1.653991	-1.161425
H	2.694483	-2.295908	0.099377
H	2.275120	-2.493966	-1.605539
H	-1.529943	-3.951204	-2.701393
H	-1.022585	-4.409060	1.515586
H	0.693906	-1.408892	-3.233488
H	-0.841480	-2.021201	-3.812076
H	-0.782909	-0.529142	-2.888946
H	-0.636541	-1.625951	2.571802
H	0.567779	-2.893268	2.656009
H	0.982369	-1.327020	1.962837
H	-1.831343	-5.275616	-0.642334
H	-1.175961	1.657144	2.482089
H	-3.198154	2.195167	-1.250202
H	-2.085912	3.793675	3.285484
H	-4.116442	4.333063	-0.443433
H	-3.565701	5.143808	1.829056
H	5.095670	2.552936	-0.463874
H	5.064052	1.450241	0.925466
H	3.878074	2.770818	0.807084

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	C12	1.321892
O1	C24	1.427081
O2	C9	1.220118
O3	C12	1.204202
N4	C9	1.357637
N4	C5	1.461926
N4	C6	1.426914
C5	H25	1.093546
C5	C12	1.521900
C5	C11	1.524098
C6	C7	1.401208
C6	C8	1.396555
C7	C16	1.499258
C7	C13	1.389331
C8	C17	1.498650
C8	C14	1.394162
C9	C10	1.516685
C10	C15	1.499955
C10	H26	1.091647
C10	H27	1.094403
C11	H30	1.088625
C11	H28	1.090083
C11	H29	1.089545
C13	H31	1.083115
C13	C18	1.387071
C14	H32	1.083463
C14	C18	1.383007
C15	C20	1.389600
C15	C19	1.392830
C16	H33	1.091138
C16	H35	1.090809
C16	H34	1.088538
C17	H37	1.089902
C17	H38	1.086603
C17	H36	1.093382
C18	H39	1.082486
C19	H40	1.084181
C19	C21	1.386229
C20	H41	1.083598
C20	C22	1.389657
C21	C23	1.389656
C21	H42	1.082444
C22	C23	1.386852
C22	H43	1.082473
C23	H44	1.082457
C24	H47	1.089799
C24	H46	1.089970
C24	H45	1.086413

Solvation input


CPCM Dielectric	-0.03277206Eh
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	-1056.55042337	Eh
Nuclear Repulsion	2115.81112829	Eh
Electronic Energy	-3172.36155165	Eh
One Electron Energy	-5642.05265067	Eh
Two Electron Energy	2469.69109901	Eh
Potential Energy	-2108.43984052	Eh
Kinetic Energy	1051.88941715	Eh
Virial Ratio	2.00443108
Dispersion correction	-0.026364032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57200	-2.58457	-0.01257
y	-5.97038	4.25525	-1.71513
z	-1.87517	0.94018	-0.93499
μ [Debye]			4.96533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.55042337	Eh
Final Single Point Energy	-1056.5767874
CPCM Dielectric	-0.03277206	Eh
Nuclear Repulsion	2115.81112829	Eh
Dispersion correction	-0.026364032	Eh

Report data

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