cafenstrole_CONF68_gas

Title:	cafenstrole_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368561
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_gas
S	1.087781	1.050706	-1.402317
O	0.744141	2.333313	-0.823868
O	1.376766	0.959353	-2.817513
O	-4.079329	-1.845786	-0.418945
N	-3.903337	0.012410	0.867069
N	-2.101859	-0.778823	-0.475002
N	-1.355051	0.330286	-0.464721
N	-0.277764	-1.328650	-1.523929
C	2.373138	0.257578	-0.444600
C	3.288347	-0.609304	-1.069659
C	2.427832	0.505437	0.939680
C	4.395635	-0.917903	1.079763
C	4.288391	-1.164827	-0.279076
C	3.449497	-0.093358	1.666846
C	-0.282090	-0.048530	-1.098530
C	3.273780	-1.018188	-2.518279
C	1.458857	1.359012	1.715427
C	-5.315642	-0.093408	1.225592
C	-3.133843	0.977000	1.651077
C	-3.447144	-0.907121	0.004766
C	5.474878	-1.564031	1.895123
C	-1.438577	-1.763342	-1.128574
C	-5.571035	-1.063185	2.368402
C	-3.205840	2.392349	1.106517
H	5.006040	-1.825566	-0.751269
H	3.502869	0.095067	2.732932
H	-5.650047	0.909574	1.496703
H	-5.887365	-0.386324	0.346732
H	-3.545194	0.944671	2.663234
H	-2.099666	0.656745	1.739497
H	2.304369	-1.403714	-2.825855
H	3.524912	-0.195748	-3.183391
H	4.008638	-1.807169	-2.670125
H	0.416836	1.129754	1.498014
H	1.614417	1.196569	2.780802
H	1.597862	2.418249	1.511964
H	6.395615	-1.676320	1.323630
H	5.704173	-0.987688	2.790580
H	5.170236	-2.561532	2.218000
H	-1.845309	-2.749331	-1.280062
H	-6.628995	-1.061192	2.630539
H	-5.297606	-2.078709	2.088112
H	-5.011859	-0.789681	3.264219
H	-2.700869	3.076818	1.788574
H	-2.716633	2.463005	0.138370
H	-4.237307	2.732440	1.004822

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	1.447286
S1	O2	1.448369
S1	C9	1.788412
S1	C15	1.782457
O4	C20	1.208421
N5	C18	1.460939
N5	C19	1.461925
N5	C20	1.340603
N6	C20	1.434026
N6	C22	1.355130
N6	N7	1.337143
N7	C15	1.302483
N8	C22	1.301057
N8	C15	1.348959
C9	C11	1.407358
C9	C10	1.407050
C10	C13	1.390581
C10	C16	1.505290
C11	C14	1.389649
C11	C17	1.506415
C12	C13	1.385249
C12	C21	1.499019
C12	C14	1.385539
C13	H25	1.083772
C14	H26	1.083924
C16	H32	1.087129
C16	H31	1.087654
C16	H33	1.088836
C17	H34	1.088869
C17	H36	1.087521
C17	H35	1.088857
C18	H27	1.091467
C18	C23	1.520430
C18	H28	1.088605
C19	C24	1.518204
C19	H30	1.086234
C19	H29	1.093031
C21	H38	1.089307
C21	H37	1.089481
C21	H39	1.091817
C22	H40	1.077290
C23	H43	1.090858
C23	H42	1.088400
C23	H41	1.089954
C24	H44	1.090273
C24	H45	1.087025
C24	H46	1.090838

Total SCF energy

	Value	Units
Total Energy	-1465.91934471	Eh
Nuclear Repulsion	2361.80946867	Eh
Electronic Energy	-3827.72881337	Eh
One Electron Energy	-6697.22625851	Eh
Two Electron Energy	2869.49744513	Eh
Potential Energy	-2926.42549147	Eh
Kinetic Energy	1460.50614676	Eh
Virial Ratio	2.00370638
Dispersion correction	-0.024030088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.29572	4.97625	-0.31948
y	-0.92434	0.16686	-0.75748
z	21.45658	-19.17121	2.28538
μ [Debye]			6.17338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91934471	Eh
Final Single Point Energy	-1465.94337479
Nuclear Repulsion	2361.80946867	Eh
Dispersion correction	-0.024030088	Eh

Report data

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