cafenstrole_CONF100_gas

Title:	cafenstrole_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368595
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_CONF100_gas
S	1.143617	1.298021	-0.902767
O	0.851649	2.403672	-0.014570
O	1.350191	1.553563	-2.311881
O	-3.583402	-2.170851	0.400334
N	-3.825703	-0.050043	1.182628
N	-2.007614	-0.688169	-0.208400
N	-1.197626	0.339112	0.063315
N	-0.351234	-0.906431	-1.600083
C	2.469146	0.297682	-0.244080
C	3.297074	-0.434317	-1.117136
C	2.644896	0.245465	1.150034
C	4.569623	-1.203663	0.813197
C	4.338189	-1.160521	-0.553211
C	3.706540	-0.506544	1.641161
C	-0.232615	0.170378	-0.795500
C	3.143150	-0.527002	-2.611916
C	1.765206	0.917105	2.171545
C	-4.976611	-0.463690	1.981895
C	-3.647431	1.394303	0.993258
C	-3.215621	-1.023508	0.488361
C	5.700687	-2.014725	1.369738
C	-1.473496	-1.433827	-1.205257
C	-6.302110	-0.348911	1.247023
C	-3.981507	1.888494	-0.405048
H	4.988255	-1.722078	-1.214301
H	3.854786	-0.548323	2.713767
H	-4.822233	-1.488177	2.313010
H	-4.985291	0.159333	2.878089
H	-4.323128	1.866025	1.706395
H	-2.641155	1.694198	1.271940
H	3.822716	-1.288940	-2.990186
H	2.133951	-0.806196	-2.906610
H	3.381753	0.409866	-3.109415
H	2.015030	0.536575	3.160572
H	1.902980	1.995691	2.181822
H	0.704868	0.732353	2.008705
H	5.510977	-3.082519	1.247739
H	6.636948	-1.793445	0.856802
H	5.849014	-1.825437	2.431680
H	-1.939947	-2.324928	-1.591737
H	-6.309555	-0.973357	0.354636
H	-7.115616	-0.679657	1.892772
H	-6.517549	0.678405	0.951572
H	-3.907290	2.975449	-0.431487
H	-3.292945	1.508094	-1.157545
H	-4.993987	1.612500	-0.698988

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	1.447965
S1	C9	1.786498
S1	O3	1.446920
S1	C15	1.782442
O4	C20	1.208059
N5	C19	1.467575
N5	C18	1.461000
N5	C20	1.342327
N6	C22	1.354626
N6	C20	1.434297
N6	N7	1.336120
N7	C15	1.302797
N8	C22	1.301348
N8	C15	1.349423
C9	C10	1.408373
C9	C11	1.406118
C10	C16	1.505540
C10	C13	1.388994
C11	C14	1.390615
C11	C17	1.506134
C12	C14	1.384345
C12	C21	1.498955
C12	C13	1.386540
C13	H25	1.083961
C14	H26	1.083608
C16	H31	1.088783
C16	H32	1.087785
C16	H33	1.087271
C17	H36	1.088562
C17	H34	1.088756
C17	H35	1.087398
C18	H27	1.087678
C18	C23	1.519921
C18	H28	1.091511
C19	H29	1.089795
C19	H30	1.086366
C19	C24	1.520227
C21	H38	1.090254
C21	H39	1.088830
C21	H37	1.091356
C22	H40	1.077499
C23	H42	1.090035
C23	H41	1.089194
C23	H43	1.090451
C24	H44	1.089807
C24	H46	1.089812
C24	H45	1.088611

Total SCF energy

	Value	Units
Total Energy	-1465.91781217	Eh
Nuclear Repulsion	2358.05088970	Eh
Electronic Energy	-3823.96870187	Eh
One Electron Energy	-6689.86055257	Eh
Two Electron Energy	2865.89185070	Eh
Potential Energy	-2926.43942508	Eh
Kinetic Energy	1460.52161291	Eh
Virial Ratio	2.00369471
Dispersion correction	-0.023970782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21233	8.48199	-0.73033
y	-2.18004	1.43011	-0.74992
z	10.92530	-9.62544	1.29987
μ [Debye]			4.24216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91781217	Eh
Final Single Point Energy	-1465.94178296
Nuclear Repulsion	2358.0508897	Eh
Dispersion correction	-0.023970782	Eh

Report data

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