cafenstrole_CONF11_gas

Title:	cafenstrole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368593
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_CONF11_gas
S	1.429875	2.040742	0.500823
O	2.087347	2.415982	1.734494
O	1.326380	3.012758	-0.569333
O	-3.893853	-0.496527	1.589584
N	-2.944298	-1.263625	-0.321800
N	-2.036493	0.564489	0.889692
N	-0.796574	0.511207	0.393610
N	-1.031982	2.312583	1.709529
C	2.082069	0.488475	-0.101031
C	2.201099	0.244612	-1.477917
C	2.432405	-0.488614	0.849446
C	3.115256	-1.955576	-0.965239
C	2.731148	-0.981734	-1.870529
C	2.942870	-1.692686	0.385854
C	-0.242121	1.571244	0.908113
C	1.782525	1.177507	-2.582552
C	2.280695	-0.341806	2.339662
C	-3.905644	-2.361654	-0.368958
C	-2.155201	-1.066920	-1.535727
C	-3.038666	-0.447227	0.738052
C	3.704173	-3.255683	-1.422912
C	-2.152756	1.649962	1.691065
C	-5.249074	-1.959365	-0.955304
C	-0.929903	-1.960071	-1.610987
H	2.835600	-1.179787	-2.930873
H	3.212385	-2.452331	1.110593
H	-3.453634	-3.154493	-0.966993
H	-4.037506	-2.763674	0.634203
H	-2.822822	-1.277655	-2.375446
H	-1.869509	-0.023934	-1.637107
H	0.741938	1.483153	-2.495545
H	2.379321	2.085664	-2.609629
H	1.900757	0.671193	-3.539258
H	1.290915	0.001089	2.637743
H	2.442748	-1.308118	2.813921
H	2.998706	0.361853	2.753600
H	4.785832	-3.262531	-1.277296
H	3.298376	-4.097749	-0.862238
H	3.515777	-3.434532	-2.480433
H	-3.056785	1.897853	2.222635
H	-5.741294	-1.215393	-0.332304
H	-5.145264	-1.552897	-1.962295
H	-5.903290	-2.828933	-1.019585
H	-0.429255	-1.821153	-2.569343
H	-0.218532	-1.717783	-0.824902
H	-1.195068	-3.015224	-1.530905

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	C9	1.788049
S1	O2	1.447418
S1	O3	1.449400
S1	C15	1.783784
O4	C20	1.207842
N5	C19	1.461159
N5	C20	1.341155
N5	C18	1.460164
N6	C22	1.354241
N6	N7	1.336539
N6	C20	1.432101
N7	C15	1.302233
N8	C22	1.302130
N8	C15	1.347491
C9	C10	1.403372
C9	C11	1.407425
C10	C16	1.505229
C10	C13	1.392487
C11	C17	1.505095
C11	C14	1.387545
C12	C14	1.387184
C12	C13	1.384000
C12	C21	1.498855
C13	H25	1.083727
C14	H26	1.083949
C16	H31	1.088031
C16	H33	1.088861
C16	H32	1.087036
C17	H36	1.087208
C17	H34	1.089079
C17	H35	1.088550
C18	H27	1.091124
C18	C23	1.520014
C18	H28	1.088733
C19	H30	1.086148
C19	H29	1.093277
C19	C24	1.518136
C21	H39	1.088959
C21	H37	1.091438
C21	H38	1.090001
C22	H40	1.077629
C23	H43	1.090082
C23	H42	1.090882
C23	H41	1.088073
C24	H46	1.090905
C24	H44	1.090134
C24	H45	1.087512

Total SCF energy

	Value	Units
Total Energy	-1465.91703629	Eh
Nuclear Repulsion	2424.98962134	Eh
Electronic Energy	-3890.90665764	Eh
One Electron Energy	-6823.17422753	Eh
Two Electron Energy	2932.26756989	Eh
Potential Energy	-2926.44975239	Eh
Kinetic Energy	1460.53271610	Eh
Virial Ratio	2.00368655
Dispersion correction	-0.026551613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.60611	3.93617	-0.66995
y	-27.31775	24.57334	-2.74442
z	-16.62726	15.07501	-1.55225
μ [Debye]			8.19316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91703629	Eh
Final Single Point Energy	-1465.94358791
Nuclear Repulsion	2424.98962134	Eh
Dispersion correction	-0.026551613	Eh

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