cafenstrole_CONF68_octanol

Title:	cafenstrole_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368505
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_CONF68_octanol
S	1.077466	1.001541	-1.385296
O	0.746775	2.306053	-0.834072
O	1.318152	0.909553	-2.815778
O	-4.069877	-1.874747	-0.338089
N	-3.927269	0.029652	0.880308
N	-2.107244	-0.783856	-0.422359
N	-1.379077	0.333213	-0.476683
N	-0.248001	-1.386912	-1.370519
C	2.393354	0.236902	-0.460672
C	3.368091	-0.544069	-1.111120
C	2.398492	0.406929	0.939363
C	4.409902	-0.957606	1.055028
C	4.362233	-1.113749	-0.321748
C	3.417432	-0.200902	1.661565
C	-0.286854	-0.083401	-1.043588
C	3.443538	-0.836754	-2.584835
C	1.387104	1.191038	1.731043
C	-5.334816	-0.094929	1.266441
C	-3.181042	1.068391	1.593295
C	-3.455184	-0.904114	0.058066
C	5.474814	-1.623956	1.868138
C	-1.415858	-1.806102	-0.973979
C	-5.542013	-1.014698	2.456683
C	-3.321597	2.439441	0.961045
H	5.124268	-1.711007	-0.808338
H	3.432032	-0.078126	2.738250
H	-5.688304	0.909005	1.502167
H	-5.916777	-0.433005	0.410626
H	-3.580709	1.086917	2.608673
H	-2.136386	0.788368	1.691612
H	2.523796	-1.268382	-2.973594
H	3.670828	0.050098	-3.172989
H	4.240350	-1.556805	-2.761786
H	0.354511	0.946102	1.484936
H	1.518382	0.977318	2.790179
H	1.509892	2.264607	1.598258
H	6.384002	-1.780606	1.288846
H	5.728580	-1.042130	2.753848
H	5.136104	-2.604048	2.211768
H	-1.795487	-2.811803	-1.050532
H	-6.597450	-1.028844	2.730900
H	-5.242698	-2.038348	2.233494
H	-4.980572	-0.675795	3.328526
H	-2.788965	3.176893	1.562535
H	-2.906246	2.461007	-0.044720
H	-4.365475	2.751853	0.909193

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	1.453503
S1	O2	1.454289
S1	C9	1.780776
S1	C15	1.776297
O4	C20	1.215284
N5	C18	1.464858
N5	C19	1.464303
N5	C20	1.330739
N6	C20	1.436041
N6	C22	1.351771
N6	N7	1.334549
N7	C15	1.299192
N8	C22	1.302634
N8	C15	1.344446
C9	C11	1.410331
C9	C10	1.408230
C10	C13	1.391388
C10	C16	1.504391
C11	C14	1.388983
C11	C17	1.504822
C12	C14	1.387618
C12	C13	1.386422
C12	C21	1.496398
C13	H25	1.083598
C14	H26	1.083761
C16	H33	1.088437
C16	H31	1.087824
C16	H32	1.088160
C17	H34	1.089408
C17	H35	1.088430
C17	H36	1.088696
C18	H27	1.090139
C18	C23	1.518414
C18	H28	1.088758
C19	C24	1.516336
C19	H30	1.085995
C19	H29	1.091361
C21	H38	1.089679
C21	H37	1.089377
C21	H39	1.092422
C22	H40	1.077689
C23	H43	1.090954
C23	H42	1.089616
C23	H41	1.090570
C24	H44	1.090561
C24	H45	1.088368
C24	H46	1.090858

Solvation input


CPCM Dielectric	-0.03692584Eh
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	-1465.94800818	Eh
Nuclear Repulsion	2360.76401244	Eh
Electronic Energy	-3826.71202062	Eh
One Electron Energy	-6695.75112136	Eh
Two Electron Energy	2869.03910075	Eh
Potential Energy	-2926.43320139	Eh
Kinetic Energy	1460.48519321	Eh
Virial Ratio	2.00374041
Dispersion correction	-0.023998901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.27228	5.03337	-0.23891
y	-0.38624	-0.62013	-1.00637
z	20.95950	-17.55199	3.40751
μ [Debye]			9.05143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94800818	Eh
Final Single Point Energy	-1465.97200708
CPCM Dielectric	-0.03692584	Eh
Nuclear Repulsion	2360.76401244	Eh
Dispersion correction	-0.023998901	Eh

Report data

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