cafenstrole_CONF133_octanol

Title:	cafenstrole_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368538
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF133_octanol
S	1.197061	1.623286	0.174473
O	1.756495	2.510256	1.180924
O	0.738539	2.203798	-1.076982
O	-3.670411	-1.481336	1.668831
N	-3.971424	-0.346950	-0.269425
N	-2.072423	0.004055	1.113263
N	-1.226756	0.465128	0.192749
N	-0.352070	0.687662	2.246953
C	2.309407	0.270386	-0.146295
C	2.271389	-0.372483	-1.401626
C	3.224139	-0.116328	0.850797
C	4.185151	-1.715088	-0.715260
C	3.227117	-1.348172	-1.650966
C	4.148364	-1.105575	0.528447
C	-0.225366	0.864662	0.921021
C	1.266176	-0.128556	-2.494930
C	3.285732	0.421221	2.255285
C	-5.120952	-1.193111	-0.605799
C	-3.734971	0.803858	-1.141696
C	-3.315524	-0.664622	0.843358
C	5.211430	-2.752106	-1.046801
C	-1.528586	0.133022	2.341553
C	-4.732168	-2.565613	-1.124212
C	-3.127987	0.422606	-2.477035
H	3.215004	-1.845281	-2.614154
H	4.859885	-1.409844	1.286840
H	-5.777296	-1.280584	0.261062
H	-5.686390	-0.661221	-1.369105
H	-4.705583	1.278652	-1.296964
H	-3.120281	1.540545	-0.634517
H	0.239419	-0.116111	-2.133124
H	1.444369	0.806507	-3.022571
H	1.339466	-0.932036	-3.225940
H	2.309536	0.501423	2.729049
H	3.885076	-0.253840	2.863949
H	3.758468	1.401198	2.298899
H	4.746369	-3.656610	-1.440977
H	5.896877	-2.386822	-1.814048
H	5.804490	-3.027597	-0.176030
H	-2.023969	-0.172263	3.249145
H	-5.632168	-3.114460	-1.403990
H	-4.097885	-2.491016	-2.007698
H	-4.207438	-3.157739	-0.375513
H	-3.783781	-0.237742	-3.045939
H	-2.968314	1.320131	-3.075712
H	-2.166740	-0.073571	-2.350569

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.453746
S1	C9	1.780602
S1	O2	1.453487
S1	C15	1.776554
O4	C20	1.214237
N5	C18	1.466476
N5	C20	1.330190
N5	C19	1.463259
N6	N7	1.332324
N6	C22	1.349477
N6	C20	1.437107
N7	C15	1.301072
N8	C15	1.343681
N8	C22	1.304134
C9	C11	1.407293
C9	C10	1.410880
C10	C13	1.388364
C10	C16	1.505080
C11	C17	1.505104
C11	C14	1.391658
C12	C14	1.385520
C12	C21	1.496187
C12	C13	1.388525
C13	H25	1.083972
C14	H26	1.083514
C16	H31	1.088710
C16	H32	1.088348
C16	H33	1.088727
C17	H35	1.088757
C17	H36	1.088915
C17	H34	1.088046
C18	H27	1.090819
C18	C23	1.517784
C18	H28	1.088698
C19	H30	1.085257
C19	C24	1.515557
C19	H29	1.091616
C21	H39	1.088971
C21	H38	1.091759
C21	H37	1.090772
C22	H40	1.078112
C23	H42	1.090150
C23	H41	1.090646
C23	H43	1.089268
C24	H45	1.090624
C24	H46	1.089119
C24	H44	1.090769

Solvation input


CPCM Dielectric	-0.03593613Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94648010	Eh
Nuclear Repulsion	2368.45868670	Eh
Electronic Energy	-3834.40516680	Eh
One Electron Energy	-6711.28193870	Eh
Two Electron Energy	2876.87677191	Eh
Potential Energy	-2926.44659965	Eh
Kinetic Energy	1460.50011955	Eh
Virial Ratio	2.00372911
Dispersion correction	-0.024150164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01491	4.88813	-1.12677
y	-16.16443	13.95812	-2.20631
z	-16.28877	14.87020	-1.41857
μ [Debye]			7.25626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9464801	Eh
Final Single Point Energy	-1465.97063026
CPCM Dielectric	-0.03593613	Eh
Nuclear Repulsion	2368.4586867	Eh
Dispersion correction	-0.024150164	Eh

Report data

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