cafenstrole_CONF3_gas

Title:	cafenstrole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368576
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_CONF3_gas
S	1.185364	1.690194	0.048238
O	1.539562	2.673099	1.049770
O	0.714497	2.132220	-1.248115
O	-3.457089	-1.859319	1.392813
N	-3.983640	-0.302516	-0.172730
N	-1.915339	-0.269216	0.987561
N	-1.220783	0.459009	0.108991
N	-0.037427	0.165819	1.992511
C	2.491155	0.484949	-0.140879
C	2.480131	-0.343540	-1.279509
C	3.490053	0.367214	0.841536
C	4.560366	-1.348559	-0.519061
C	3.526730	-1.241767	-1.437074
C	4.510830	-0.550174	0.611208
C	-0.116376	0.700425	0.756289
C	1.408606	-0.361124	-2.337099
C	3.541520	1.118108	2.145611
C	-5.224440	-1.008743	-0.478738
C	-3.873971	1.045086	-0.730379
C	-3.193050	-0.873386	0.746917
C	5.696253	-2.298418	-0.750944
C	-1.178363	-0.449737	2.109026
C	-6.347212	-0.703132	0.500175
C	-3.379338	1.069381	-2.165040
H	3.527832	-1.883475	-2.310616
H	5.291131	-0.645833	1.357079
H	-5.514553	-0.717290	-1.489398
H	-5.028870	-2.079497	-0.506178
H	-4.873071	1.485114	-0.672297
H	-3.238534	1.664868	-0.104411
H	1.436877	0.527707	-2.961798
H	1.555179	-1.228569	-2.977844
H	0.403950	-0.428615	-1.922983
H	4.339379	0.704575	2.760375
H	3.741477	2.177504	2.006375
H	2.611950	1.031149	2.704044
H	6.424366	-1.867060	-1.440442
H	6.221580	-2.532487	0.173842
H	5.352528	-3.235299	-1.188727
H	-1.521492	-1.021503	2.955554
H	-6.098716	-1.047763	1.501965
H	-6.563635	0.364965	0.546113
H	-7.261278	-1.208770	0.188678
H	-4.002592	0.457324	-2.818277
H	-3.408160	2.090043	-2.545859
H	-2.352557	0.718409	-2.228502

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	1.447282
S1	O3	1.448321
S1	C9	1.787029
S1	C15	1.781995
O4	C20	1.207875
N5	C18	1.460131
N5	C20	1.340401
N5	C19	1.462543
N6	N7	1.335891
N6	C20	1.433693
N6	C22	1.354033
N7	C15	1.302686
N8	C15	1.349178
N8	C22	1.301622
C9	C10	1.408188
C9	C11	1.405986
C10	C13	1.388167
C10	C16	1.505647
C11	C17	1.505690
C11	C14	1.391631
C12	C14	1.384695
C12	C21	1.498747
C12	C13	1.386563
C13	H25	1.083912
C14	H26	1.083671
C16	H33	1.088752
C16	H32	1.088347
C16	H31	1.086770
C17	H35	1.087055
C17	H36	1.087892
C17	H34	1.088817
C18	C23	1.520620
C18	H28	1.088813
C18	H27	1.091121
C19	H29	1.093252
C19	C24	1.517730
C19	H30	1.086161
C21	H39	1.089746
C21	H38	1.089030
C21	H37	1.091616
C22	H40	1.077619
C23	H41	1.088165
C23	H43	1.090054
C23	H42	1.090771
C24	H45	1.089773
C24	H46	1.086963
C24	H44	1.090769

Total SCF energy

	Value	Units
Total Energy	-1465.92041505	Eh
Nuclear Repulsion	2355.81552621	Eh
Electronic Energy	-3821.73594126	Eh
One Electron Energy	-6685.39867788	Eh
Two Electron Energy	2863.66273662	Eh
Potential Energy	-2926.44037576	Eh
Kinetic Energy	1460.51996071	Eh
Virial Ratio	2.00369762
Dispersion correction	-0.023761142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10170	8.32318	-0.77852
y	-8.77858	7.56208	-1.21650
z	-9.97355	9.45370	-0.51985
μ [Debye]			3.90163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.92041505	Eh
Final Single Point Energy	-1465.94417619
Nuclear Repulsion	2355.81552621	Eh
Dispersion correction	-0.023761142	Eh

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