cafenstrole_CONF11_water

Title:	cafenstrole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368478
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_CONF11_water
S	1.386903	2.025613	0.442809
O	2.068568	2.474254	1.650359
O	1.218546	3.006454	-0.621912
O	-3.880101	-0.515529	1.652594
N	-2.973317	-1.290224	-0.276442
N	-2.030377	0.533854	0.915237
N	-0.810821	0.489337	0.381918
N	-1.008302	2.268115	1.741948
C	2.090118	0.508243	-0.148873
C	2.305450	0.292000	-1.521370
C	2.375287	-0.482289	0.813092
C	3.146514	-1.932190	-0.979668
C	2.841995	-0.936986	-1.895149
C	2.895622	-1.687112	0.364359
C	-0.254202	1.534844	0.908746
C	2.004717	1.254952	-2.636968
C	2.162589	-0.345697	2.295971
C	-3.960251	-2.372734	-0.321401
C	-2.198351	-1.108464	-1.508194
C	-3.040332	-0.475616	0.772049
C	3.743252	-3.230864	-1.420414
C	-2.128395	1.601044	1.732967
C	-5.299451	-1.938535	-0.887211
C	-0.987061	-2.015526	-1.600341
H	3.019510	-1.120466	-2.948024
H	3.110868	-2.460108	1.092454
H	-3.532586	-3.162411	-0.938369
H	-4.078412	-2.793282	0.675825
H	-2.882383	-1.327735	-2.329767
H	-1.918303	-0.066810	-1.629594
H	0.952632	1.531026	-2.675022
H	2.588527	2.169920	-2.567475
H	2.251317	0.783497	-3.585846
H	1.185867	0.048048	2.571046
H	2.248302	-1.325301	2.759798
H	2.914237	0.294984	2.752129
H	4.823471	-3.227563	-1.261931
H	3.338685	-4.068010	-0.852391
H	3.567971	-3.414736	-2.479163
H	-3.018669	1.851600	2.285944
H	-5.778133	-1.183385	-0.265249
H	-5.195242	-1.536533	-1.895713
H	-5.967445	-2.798154	-0.942562
H	-0.495154	-1.865229	-2.561584
H	-0.264884	-1.807130	-0.812875
H	-1.269794	-3.067167	-1.538407

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	1.773982
S1	O2	1.457437
S1	O3	1.457403
S1	C15	1.775156
O4	C20	1.217442
N5	C19	1.466568
N5	C20	1.329440
N5	C18	1.465567
N6	C22	1.348030
N6	N7	1.331814
N6	C20	1.435110
N7	C15	1.296325
N8	C15	1.341856
N8	C22	1.303715
C9	C10	1.406015
C9	C11	1.409912
C10	C16	1.504086
C10	C13	1.392120
C11	C17	1.504270
C11	C14	1.386978
C12	C14	1.389035
C12	C13	1.386098
C12	C21	1.495629
C13	H25	1.083385
C14	H26	1.083502
C16	H31	1.088369
C16	H33	1.087865
C16	H32	1.087580
C17	H36	1.087900
C17	H34	1.088433
C17	H35	1.087247
C18	H27	1.089558
C18	C23	1.517276
C18	H28	1.088707
C19	H30	1.085453
C19	H29	1.091312
C19	C24	1.516073
C21	H39	1.088798
C21	H37	1.091788
C21	H38	1.089559
C22	H40	1.077567
C23	H43	1.090057
C23	H42	1.090661
C23	H41	1.089139
C24	H46	1.090744
C24	H44	1.090206
C24	H45	1.088610

Solvation input


CPCM Dielectric	-0.04766876Eh
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	-1465.94247691	Eh
Nuclear Repulsion	2421.38167935	Eh
Electronic Energy	-3887.32415626	Eh
One Electron Energy	-6816.48889050	Eh
Two Electron Energy	2929.16473424	Eh
Potential Energy	-2926.47828556	Eh
Kinetic Energy	1460.53580865	Eh
Virial Ratio	2.00370184
Dispersion correction	-0.026157170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41517	3.57165	-0.84352
y	-27.19639	22.90057	-4.29582
z	-16.40151	13.93435	-2.46715
μ [Debye]			12.77299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94247691	Eh
Final Single Point Energy	-1465.96863408
CPCM Dielectric	-0.04766876	Eh
Nuclear Repulsion	2421.38167935	Eh
Dispersion correction	-0.026157170	Eh

Report data

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