cafenstrole_CONF24_water

Title:	cafenstrole_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368461
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_CONF24_water
S	1.043072	1.073470	-0.923609
O	0.752782	2.241678	-0.102577
O	1.067871	1.262088	-2.368095
O	-3.561008	-2.078585	1.060463
N	-4.257432	-0.085223	0.227757
N	-2.062252	-0.882392	-0.134339
N	-1.379454	0.261373	-0.123199
N	-0.120635	-1.409306	-0.952849
C	2.514309	0.263107	-0.342005
C	3.528775	-0.136824	-1.233083
C	2.625085	0.051244	1.046839
C	4.822701	-0.921670	0.681375
C	4.666484	-0.716689	-0.681867
C	3.785996	-0.544526	1.522492
C	-0.238798	-0.115725	-0.619015
C	3.504152	-0.014941	-2.732136
C	1.577854	0.404964	2.066580
C	-5.514657	-0.170677	0.978391
C	-4.141191	1.019842	-0.724077
C	-3.372058	-1.051782	0.436342
C	6.081849	-1.519538	1.224264
C	-1.291276	-1.874105	-0.614112
C	-5.369897	0.197650	2.443117
C	-3.998473	2.375299	-0.061797
H	5.459359	-1.025301	-1.352740
H	3.877726	-0.719328	2.587666
H	-6.213774	0.508316	0.493485
H	-5.933757	-1.171569	0.872418
H	-3.320303	0.838355	-1.410062
H	-5.047355	1.000588	-1.331967
H	2.656996	-0.536639	-3.173384
H	3.473081	1.018654	-3.069197
H	4.409617	-0.462388	-3.136658
H	1.484131	1.479981	2.204213
H	0.589858	0.015335	1.825336
H	1.854562	-0.023329	3.027162
H	6.444989	-2.328742	0.591264
H	6.872241	-0.767481	1.267475
H	5.941625	-1.906473	2.232245
H	-1.624770	-2.894863	-0.710033
H	-6.347419	0.152112	2.923480
H	-4.709343	-0.485136	2.975805
H	-4.984525	1.209974	2.563014
H	-3.104942	2.429519	0.558119
H	-3.922731	3.143056	-0.831866
H	-4.863334	2.617690	0.556091

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	O2	1.457076
S1	C9	1.777495
S1	O3	1.456960
S1	C15	1.774867
O4	C20	1.216369
N5	C20	1.327265
N5	C18	1.466754
N5	C19	1.463102
N6	C22	1.344649
N6	C20	1.438736
N6	N7	1.332117
N7	C15	1.299666
N8	C22	1.304293
N8	C15	1.341178
C9	C10	1.408228
C9	C11	1.409271
C10	C16	1.504201
C10	C13	1.390850
C11	C17	1.503889
C11	C14	1.388849
C12	C14	1.387254
C12	C21	1.495870
C12	C13	1.387390
C13	H25	1.083496
C14	H26	1.083312
C16	H32	1.087609
C16	H33	1.087986
C16	H31	1.088367
C17	H35	1.089103
C17	H36	1.087529
C17	H34	1.087837
C18	H28	1.090257
C18	H27	1.088545
C18	C23	1.517248
C19	C24	1.515337
C19	H30	1.091345
C19	H29	1.085067
C21	H39	1.088764
C21	H38	1.091868
C21	H37	1.089665
C22	H40	1.078131
C23	H41	1.090125
C23	H43	1.089810
C23	H42	1.089167
C24	H46	1.090194
C24	H44	1.088868
C24	H45	1.090043

Solvation input


CPCM Dielectric	-0.04572362Eh
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	-1465.94244850	Eh
Nuclear Repulsion	2350.12582799	Eh
Electronic Energy	-3816.06827648	Eh
One Electron Energy	-6675.03962026	Eh
Two Electron Energy	2858.97134378	Eh
Potential Energy	-2926.46199829	Eh
Kinetic Energy	1460.51954979	Eh
Virial Ratio	2.00371299
Dispersion correction	-0.023727084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.63087	5.82441	-0.80646
y	2.14131	-3.22452	-1.08321
z	9.97747	-9.30127	0.67620
μ [Debye]			3.83885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9424485	Eh
Final Single Point Energy	-1465.96617558
CPCM Dielectric	-0.04572362	Eh
Nuclear Repulsion	2350.12582799	Eh
Dispersion correction	-0.023727084	Eh

Report data

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