cafenstrole_CONF145_gas

Title:	cafenstrole_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368580
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_CONF145_gas
S	0.983691	1.053422	-1.542917
O	0.580060	2.333800	-1.000128
O	1.314023	0.941430	-2.946818
O	-4.141216	-1.826139	-0.422674
N	-3.622156	-0.355915	1.226077
N	-2.081420	-0.909091	-0.486605
N	-1.348819	0.208314	-0.453237
N	-0.386610	-1.322248	-1.783088
C	2.267158	0.323192	-0.530300
C	3.179211	-0.584147	-1.100170
C	2.307014	0.636292	0.842091
C	4.246347	-0.815052	1.078655
C	4.156249	-1.121787	-0.268721
C	3.306313	0.052882	1.611010
C	-0.352156	-0.088172	-1.239292
C	3.182188	-1.054409	-2.530194
C	1.347005	1.543416	1.566825
C	-5.012468	-0.344764	1.679735
C	-2.638943	0.273058	2.103367
C	-3.373629	-1.066666	0.116629
C	5.330830	-1.396454	1.934343
C	-1.495786	-1.810923	-1.307753
C	-5.911781	0.539501	0.832008
C	-2.659673	1.789767	2.053633
H	4.866023	-1.819184	-0.697804
H	3.344299	0.285396	2.668975
H	-5.398515	-1.364612	1.705098
H	-5.004177	0.015544	2.708499
H	-2.860331	-0.071462	3.117112
H	-1.644490	-0.099302	1.874749
H	3.450677	-0.261424	-3.223804
H	3.912789	-1.854432	-2.638188
H	2.214583	-1.444038	-2.839119
H	0.302668	1.320852	1.356996
H	1.499427	1.436949	2.639870
H	1.502793	2.588223	1.307669
H	6.200055	-0.736365	1.956432
H	5.001302	-1.532928	2.963823
H	5.666487	-2.362087	1.558228
H	-1.914603	-2.782485	-1.513260
H	-5.550803	1.567395	0.809752
H	-5.977950	0.176274	-0.191788
H	-6.920474	0.545939	1.245510
H	-1.935555	2.192688	2.762397
H	-2.398252	2.149866	1.061098
H	-3.637530	2.188806	2.326290

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	1.446582
S1	O2	1.448070
S1	C9	1.790507
S1	C15	1.783231
O4	C20	1.206995
N5	C20	1.340823
N5	C18	1.462497
N5	C19	1.460121
N6	C22	1.352979
N6	C20	1.434756
N6	N7	1.336567
N7	C15	1.303504
N8	C22	1.301929
N8	C15	1.349016
C9	C11	1.408218
C9	C10	1.407074
C10	C13	1.391031
C10	C16	1.505365
C11	C14	1.389317
C11	C17	1.506563
C12	C13	1.384784
C12	C21	1.498777
C12	C14	1.385776
C13	H25	1.083630
C14	H26	1.083880
C16	H31	1.087201
C16	H32	1.088796
C16	H33	1.087890
C17	H34	1.088211
C17	H36	1.087683
C17	H35	1.089033
C18	H27	1.090764
C18	H28	1.090067
C18	C23	1.519648
C19	H29	1.093337
C19	C24	1.517666
C19	H30	1.086211
C21	H37	1.091676
C21	H39	1.089300
C21	H38	1.089515
C22	H40	1.077763
C23	H43	1.090177
C23	H41	1.089663
C23	H42	1.088334
C24	H44	1.090430
C24	H46	1.090770
C24	H45	1.087721

Total SCF energy

	Value	Units
Total Energy	-1465.91775565	Eh
Nuclear Repulsion	2378.89774309	Eh
Electronic Energy	-3844.81549874	Eh
One Electron Energy	-6731.28981279	Eh
Two Electron Energy	2886.47431405	Eh
Potential Energy	-2926.43013907	Eh
Kinetic Energy	1460.51238342	Eh
Virial Ratio	2.00370101
Dispersion correction	-0.024977862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91802	3.84037	-0.07766
y	0.92012	-1.84436	-0.92423
z	21.82001	-19.27806	2.54196
μ [Debye]			6.87780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91775565	Eh
Final Single Point Energy	-1465.94273351
Nuclear Repulsion	2378.89774309	Eh
Dispersion correction	-0.024977862	Eh

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