cafenstrole_CONF88_octanol

Title:	cafenstrole_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368493
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_CONF88_octanol
S	1.241331	2.109713	0.191082
O	1.959763	2.720830	1.298094
O	0.935330	2.939825	-0.963218
O	-4.243956	-0.041524	1.169122
N	-2.887510	-1.552060	0.158114
N	-2.060588	0.495057	1.018574
N	-0.977245	0.602151	0.251094
N	-0.903026	2.096124	1.922211
C	2.000552	0.571539	-0.293152
C	2.280102	0.290037	-1.641492
C	2.266068	-0.364743	0.727415
C	3.036405	-1.930036	-0.966190
C	2.797966	-0.969294	-1.936199
C	2.769586	-1.603286	0.357211
C	-0.321638	1.558022	0.837969
C	2.093831	1.224075	-2.805835
C	2.052673	-0.125466	2.196107
C	-4.047714	-2.355826	-0.239199
C	-1.570652	-2.140218	-0.095583
C	-3.153448	-0.404437	0.777983
C	3.596589	-3.270741	-1.325109
C	-2.011671	1.411449	2.007526
C	-4.799208	-1.792411	-1.431567
C	-1.144118	-2.048184	-1.547844
H	3.017462	-1.203440	-2.971249
H	2.962046	-2.336345	1.131936
H	-3.670723	-3.348310	-0.480728
H	-4.716794	-2.477873	0.613743
H	-0.826111	-1.693549	0.556601
H	-1.639520	-3.187165	0.205125
H	2.647236	2.153338	-2.684794
H	2.463629	0.741921	-3.709169
H	1.049429	1.478037	-2.976365
H	2.309183	-1.026020	2.750844
H	2.679820	0.680102	2.573605
H	1.021178	0.114745	2.455460
H	3.382825	-3.533431	-2.360539
H	4.682057	-3.279274	-1.203771
H	3.196180	-4.055934	-0.683932
H	-2.779098	1.523746	2.756530
H	-4.150329	-1.698164	-2.302512
H	-5.615810	-2.465847	-1.694542
H	-5.234750	-0.816307	-1.222037
H	-1.105137	-1.014545	-1.887248
H	-0.149633	-2.480791	-1.665837
H	-1.820921	-2.599520	-2.202012

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	1.454349
S1	C9	1.782380
S1	O2	1.454333
S1	C15	1.779241
O4	C20	1.214044
N5	C20	1.331165
N5	C19	1.464379
N5	C18	1.466278
N6	C22	1.349145
N6	N7	1.331963
N6	C20	1.435729
N7	C15	1.299204
N8	C15	1.342813
N8	C22	1.305815
C9	C10	1.405494
C9	C11	1.410206
C10	C16	1.504267
C10	C13	1.393180
C11	C17	1.503279
C11	C14	1.387289
C12	C14	1.389010
C12	C13	1.385928
C12	C21	1.496703
C13	H25	1.083666
C14	H26	1.083797
C16	H33	1.088280
C16	H31	1.088319
C16	H32	1.088685
C17	H35	1.088466
C17	H36	1.090389
C17	H34	1.088360
C18	C23	1.517867
C18	H27	1.088799
C18	H28	1.090905
C19	H29	1.085909
C19	H30	1.091451
C19	C24	1.516398
C21	H37	1.089411
C21	H38	1.092262
C21	H39	1.089937
C22	H40	1.078222
C23	H41	1.090170
C23	H42	1.090647
C23	H43	1.089210
C24	H46	1.090857
C24	H45	1.090904
C24	H44	1.088634

Solvation input


CPCM Dielectric	-0.03981965Eh
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	-1465.94499859	Eh
Nuclear Repulsion	2432.09030219	Eh
Electronic Energy	-3898.03530078	Eh
One Electron Energy	-6837.66987471	Eh
Two Electron Energy	2939.63457393	Eh
Potential Energy	-2926.44466775	Eh
Kinetic Energy	1460.49966916	Eh
Virial Ratio	2.00372840
Dispersion correction	-0.026979719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68653	1.61637	-0.07016
y	-28.97417	23.99595	-4.97822
z	-13.88470	13.03573	-0.84897
μ [Debye]			12.83756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94499859	Eh
Final Single Point Energy	-1465.97197831
CPCM Dielectric	-0.03981965	Eh
Nuclear Repulsion	2432.09030219	Eh
Dispersion correction	-0.026979719	Eh

Report data

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