cafenstrole_CONF96_water

Title:	cafenstrole_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368432
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_CONF96_water
S	1.043539	0.948060	-1.478807
O	0.778888	2.309235	-1.031962
O	1.206099	0.731769	-2.909399
O	-4.293424	-1.487678	-0.528874
N	-4.004653	0.371423	0.756190
N	-2.221899	-0.602410	-0.449375
N	-1.473106	0.479352	-0.657676
N	-0.287380	-1.395432	-1.036909
C	2.381388	0.235650	-0.552250
C	3.393921	-0.511150	-1.187380
C	2.362340	0.418085	0.844449
C	4.400302	-0.899241	1.000523
C	4.385075	-1.054300	-0.378787
C	3.381184	-0.165615	1.587958
C	-0.338760	-0.055917	-0.997300
C	3.509541	-0.792768	-2.660562
C	1.327513	1.197229	1.609602
C	-5.432794	0.405990	1.081642
C	-3.115221	1.134902	1.645807
C	-3.606345	-0.600431	-0.061307
C	5.493610	-1.507530	1.820309
C	-1.501360	-1.713728	-0.685611
C	-5.799110	-0.430649	2.293327
C	-2.321106	0.282911	2.619270
H	5.171997	-1.631241	-0.849920
H	3.371581	-0.042018	2.664096
H	-5.692292	1.450162	1.253305
H	-5.999139	0.085855	0.209909
H	-2.457544	1.773334	1.062639
H	-3.765913	1.805155	2.204042
H	4.395844	-1.399578	-2.834588
H	2.655480	-1.348587	-3.043928
H	3.614587	0.112411	-3.254412
H	1.439821	0.995439	2.672754
H	1.446083	2.270214	1.467750
H	0.301775	0.942285	1.349112
H	6.440582	-0.995356	1.641379
H	5.278479	-1.447004	2.885658
H	5.644197	-2.555456	1.560226
H	-1.892519	-2.712160	-0.573580
H	-5.524748	-1.476767	2.158410
H	-5.317827	-0.063204	3.199638
H	-6.876662	-0.384741	2.452230
H	-2.975990	-0.313997	3.253379
H	-1.621515	-0.392529	2.126152
H	-1.735719	0.937933	3.264809

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	1.455954
S1	O2	1.456883
S1	C9	1.776478
S1	C15	1.774984
O4	C20	1.215691
N5	C18	1.465162
N5	C19	1.471532
N5	C20	1.330959
N6	C20	1.437808
N6	C22	1.345367
N6	N7	1.332025
N7	C15	1.299461
N8	C22	1.303254
N8	C15	1.341085
C9	C11	1.408692
C9	C10	1.409370
C10	C13	1.389684
C10	C16	1.504308
C11	C14	1.389804
C11	C17	1.504457
C12	C14	1.386322
C12	C13	1.388082
C12	C21	1.495790
C13	H25	1.083547
C14	H26	1.083255
C16	H31	1.088134
C16	H32	1.088726
C16	H33	1.087677
C17	H36	1.088572
C17	H35	1.088796
C17	H34	1.087945
C18	H27	1.089542
C18	H28	1.087728
C18	C23	1.517344
C19	C24	1.517939
C19	H30	1.088240
C19	H29	1.086379
C21	H37	1.091373
C21	H39	1.090169
C21	H38	1.088537
C22	H40	1.078157
C23	H42	1.089977
C23	H41	1.089881
C23	H43	1.090172
C24	H46	1.090162
C24	H44	1.089618
C24	H45	1.090327

Solvation input


CPCM Dielectric	-0.04783018Eh
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	-1465.94205995	Eh
Nuclear Repulsion	2373.30753692	Eh
Electronic Energy	-3839.24959687	Eh
One Electron Energy	-6720.77000623	Eh
Two Electron Energy	2881.52040936	Eh
Potential Energy	-2926.46991416	Eh
Kinetic Energy	1460.52785421	Eh
Virial Ratio	2.00370702
Dispersion correction	-0.025293584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94255	2.87124	-0.07131
y	-3.30502	2.28274	-1.02228
z	24.33062	-20.31846	4.01216
μ [Debye]			10.52549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94205995	Eh
Final Single Point Energy	-1465.96735353
CPCM Dielectric	-0.04783018	Eh
Nuclear Repulsion	2373.30753692	Eh
Dispersion correction	-0.025293584	Eh

Report data

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