cafenstrole_CONF18_water

Title:	cafenstrole_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368464
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_CONF18_water
S	1.107872	1.218157	-0.755367
O	0.936821	2.373934	0.115649
O	1.027827	1.447278	-2.191724
O	-3.561842	-1.928356	1.211475
N	-4.056484	0.277725	0.930203
N	-2.010615	-0.643302	0.199084
N	-1.246126	0.444656	0.280534
N	-0.226751	-1.156842	-0.928911
C	2.578366	0.320802	-0.316381
C	3.543677	-0.009956	-1.285191
C	2.742270	-0.030091	1.040083
C	4.876296	-1.049152	0.475375
C	4.676341	-0.692054	-0.849089
C	3.896338	-0.711928	1.399105
C	-0.205829	0.078498	-0.406281
C	3.480861	0.298171	-2.756206
C	1.742397	0.236541	2.130591
C	-5.326625	0.114786	1.641836
C	-3.945106	1.467968	0.071182
C	-3.294062	-0.807922	0.823003
C	6.121903	-1.759090	0.902468
C	-1.383804	-1.594073	-0.518051
C	-6.467906	-0.329506	0.746146
C	-4.013664	1.176444	-1.416614
H	5.428989	-0.955197	-1.582466
H	4.028087	-0.992648	2.437318
H	-5.184527	-0.587861	2.460061
H	-5.557450	1.077227	2.097281
H	-4.783737	2.103787	0.347136
H	-3.048062	2.029516	0.317698
H	4.376480	-0.091435	-3.235401
H	2.624070	-0.166411	-3.240102
H	3.442291	1.366098	-2.959580
H	0.816284	-0.319233	1.979507
H	2.150862	-0.093386	3.083199
H	1.485169	1.287390	2.231136
H	5.931382	-2.434505	1.735502
H	6.556907	-2.332267	0.085075
H	6.875032	-1.041482	1.234411
H	-1.807438	-2.564257	-0.722162
H	-6.676522	0.401340	-0.035255
H	-6.258491	-1.288257	0.272164
H	-7.374105	-0.441590	1.341507
H	-3.159214	0.609130	-1.785563
H	-4.920508	0.629769	-1.673950
H	-4.027658	2.121789	-1.959242

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	C9	1.777725
S1	O3	1.456717
S1	O2	1.457308
S1	C15	1.773836
O4	C20	1.215726
N5	C18	1.465001
N5	C19	1.472074
N5	C20	1.330943
N6	C22	1.345786
N6	C20	1.436527
N6	N7	1.332190
N7	C15	1.299232
N8	C22	1.303360
N8	C15	1.341508
C9	C11	1.410668
C9	C10	1.407060
C10	C16	1.504252
C10	C13	1.392254
C11	C17	1.503345
C11	C14	1.387686
C12	C21	1.495980
C12	C13	1.386256
C12	C14	1.388278
C13	H25	1.083312
C14	H26	1.083535
C16	H31	1.087913
C16	H33	1.087804
C16	H32	1.088156
C17	H34	1.090595
C17	H36	1.086535
C17	H35	1.087730
C18	H28	1.089497
C18	H27	1.087840
C18	C23	1.517293
C19	H30	1.086644
C19	H29	1.087988
C19	C24	1.517637
C21	H39	1.091948
C21	H37	1.089233
C21	H38	1.088987
C22	H40	1.078139
C23	H42	1.089824
C23	H43	1.090052
C23	H41	1.090066
C24	H46	1.090100
C24	H44	1.089979
C24	H45	1.089698

Solvation input


CPCM Dielectric	-0.04517323Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94162684	Eh
Nuclear Repulsion	2352.80126930	Eh
Electronic Energy	-3818.74289615	Eh
One Electron Energy	-6680.22783383	Eh
Two Electron Energy	2861.48493768	Eh
Potential Energy	-2926.46821456	Eh
Kinetic Energy	1460.52658772	Eh
Virial Ratio	2.00370759
Dispersion correction	-0.024150700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.82760	8.05928	-0.76832
y	-2.36008	1.29178	-1.06830
z	2.80108	-1.97110	0.82998
μ [Debye]			3.95448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94162684	Eh
Final Single Point Energy	-1465.96577754
CPCM Dielectric	-0.04517323	Eh
Nuclear Repulsion	2352.8012693	Eh
Dispersion correction	-0.024150700	Eh

Report data

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