cafenstrole_CONF1_gas

Title:	cafenstrole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368596
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_CONF1_gas
S	1.194353	1.742911	0.108337
O	1.580765	2.721971	1.101529
O	0.711479	2.189189	-1.182130
O	-3.411896	-1.834484	1.484956
N	-3.963569	-0.293607	-0.087184
N	-1.898061	-0.218315	1.074791
N	-1.209979	0.506864	0.188528
N	-0.028080	0.251018	2.078285
C	2.478743	0.518054	-0.095301
C	2.463539	-0.290225	-1.248391
C	3.467677	0.368010	0.892646
C	4.524699	-1.336679	-0.491323
C	3.499662	-1.198776	-1.415014
C	4.476931	-0.559864	0.653696
C	-0.109441	0.768838	0.835193
C	1.399551	-0.276245	-2.313875
C	3.519299	1.094233	2.210437
C	-5.188451	-1.025230	-0.397327
C	-3.874556	1.053149	-0.649604
C	-3.164828	-0.846347	0.835877
C	5.646486	-2.300879	-0.731868
C	-1.162172	-0.376144	2.199935
C	-6.321272	-0.744052	0.577282
C	-3.374376	1.080841	-2.082137
H	3.498814	-1.824143	-2.300371
H	5.248991	-0.681385	1.404215
H	-5.480871	-0.739712	-1.408940
H	-4.970318	-2.091657	-0.424327
H	-4.881234	1.476248	-0.597422
H	-3.252774	1.685756	-0.022538
H	1.523989	-1.149780	-2.951630
H	0.389168	-0.309359	-1.909464
H	1.463268	0.609929	-2.941452
H	4.294652	0.647051	2.829922
H	3.752702	2.149212	2.092009
H	2.579301	1.026155	2.753386
H	6.352726	-1.897169	-1.459656
H	6.201546	-2.510142	0.181291
H	5.281373	-3.248438	-1.127773
H	-1.500872	-0.941051	3.052905
H	-6.071489	-1.088126	1.578905
H	-6.557663	0.319594	0.626263
H	-7.224192	-1.265335	0.259065
H	-3.988308	0.461148	-2.736952
H	-3.412364	2.100652	-2.464356
H	-2.343610	0.740926	-2.140767

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	1.447171
S1	O3	1.448322
S1	C9	1.786449
S1	C15	1.782419
O4	C20	1.207792
N5	C18	1.460067
N5	C20	1.339981
N5	C19	1.462187
N6	N7	1.335965
N6	C20	1.433947
N6	C22	1.353659
N7	C15	1.303069
N8	C15	1.349087
N8	C22	1.301651
C9	C11	1.405896
C9	C10	1.408248
C10	C16	1.505829
C10	C13	1.388085
C11	C17	1.505536
C11	C14	1.391632
C12	C14	1.384483
C12	C21	1.498649
C12	C13	1.386695
C13	H25	1.083947
C14	H26	1.083569
C16	H32	1.088815
C16	H33	1.087758
C16	H31	1.088705
C17	H35	1.086960
C17	H36	1.087669
C17	H34	1.088534
C18	C23	1.520594
C18	H28	1.088842
C18	H27	1.091050
C19	H29	1.093223
C19	C24	1.517596
C19	H30	1.086286
C21	H39	1.089916
C21	H38	1.088918
C21	H37	1.091527
C22	H40	1.077681
C23	H41	1.088130
C23	H43	1.090075
C23	H42	1.090698
C24	H45	1.089747
C24	H46	1.086949
C24	H44	1.090740

Total SCF energy

	Value	Units
Total Energy	-1465.92043881	Eh
Nuclear Repulsion	2357.23765078	Eh
Electronic Energy	-3823.15808959	Eh
One Electron Energy	-6688.23918720	Eh
Two Electron Energy	2865.08109761	Eh
Potential Energy	-2926.44291855	Eh
Kinetic Energy	1460.52247975	Eh
Virial Ratio	2.00369591
Dispersion correction	-0.023788221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28768	8.46527	-0.82240
y	-9.26056	8.01020	-1.25036
z	-10.09309	9.56808	-0.52501
μ [Debye]			4.03128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.92043881	Eh
Final Single Point Energy	-1465.94422703
Nuclear Repulsion	2357.23765078	Eh
Dispersion correction	-0.023788221	Eh

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