cafenstrole_CONF14_gas

Title:	cafenstrole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368584
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_CONF14_gas
S	1.288584	2.115388	-0.608841
O	1.376957	3.068313	0.478582
O	1.731424	2.506167	-1.929770
O	-4.343792	0.187270	0.130613
N	-2.801791	-1.360684	0.741831
N	-2.196423	0.654653	-0.356630
N	-0.908756	0.672287	-0.004396
N	-1.321086	2.269295	-1.524401
C	2.020224	0.544729	-0.161299
C	2.041837	-0.459892	-1.145579
C	2.522711	0.317034	1.128857
C	3.095974	-1.954685	0.455072
C	2.576241	-1.694754	-0.804342
C	3.059100	-0.939918	1.395977
C	-0.431011	1.642397	-0.731357
C	1.530485	-0.302314	-2.552970
C	2.532393	1.307573	2.261683
C	-3.834863	-2.144011	1.413946
C	-1.513777	-2.032291	0.576781
C	-3.202919	-0.202758	0.196235
C	3.698277	-3.288321	0.780152
C	-2.428801	1.635973	-1.259641
C	-4.621716	-3.039274	0.470472
C	-0.621039	-1.934853	1.800180
H	2.590596	-2.477143	-1.554505
H	3.453145	-1.128343	2.387784
H	-3.333626	-2.744739	2.174652
H	-4.507164	-1.469621	1.941544
H	-1.738118	-3.080113	0.359902
H	-0.992889	-1.650242	-0.296470
H	0.518296	0.096343	-2.609713
H	2.162099	0.364600	-3.135319
H	1.521411	-1.273288	-3.045016
H	2.961458	0.835302	3.143728
H	3.124356	2.191100	2.035766
H	1.533059	1.651306	2.519442
H	3.604422	-3.525234	1.839367
H	3.229089	-4.091366	0.212734
H	4.762640	-3.300181	0.538052
H	-3.400032	1.830217	-1.684324
H	-5.174998	-2.450423	-0.258516
H	-3.971729	-3.732012	-0.065730
H	-5.339590	-3.635184	1.034246
H	-1.102810	-2.347665	2.687567
H	0.298955	-2.494240	1.630886
H	-0.349104	-0.901218	1.998714

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	1.446952
S1	O2	1.448573
S1	C9	1.789570
S1	C15	1.787663
O4	C20	1.207485
N5	C20	1.341406
N5	C19	1.461943
N5	C18	1.460335
N6	N7	1.335090
N6	C22	1.353668
N6	C20	1.433125
N7	C15	1.303007
N8	C15	1.346905
N8	C22	1.303160
C9	C11	1.403154
C9	C10	1.406605
C10	C16	1.505676
C10	C13	1.388133
C11	C17	1.504844
C11	C14	1.392478
C12	C14	1.384346
C12	C21	1.499010
C12	C13	1.387015
C13	H25	1.084013
C14	H26	1.083723
C16	H31	1.089346
C16	H32	1.087585
C16	H33	1.088569
C17	H34	1.088641
C17	H36	1.087778
C17	H35	1.087234
C18	H27	1.091232
C18	C23	1.520124
C18	H28	1.088646
C19	H30	1.086210
C19	H29	1.093296
C19	C24	1.517623
C21	H37	1.089437
C21	H39	1.091614
C21	H38	1.089487
C22	H40	1.077672
C23	H43	1.090088
C23	H42	1.090817
C23	H41	1.088251
C24	H44	1.090859
C24	H45	1.089937
C24	H46	1.087090

Total SCF energy

	Value	Units
Total Energy	-1465.91652191	Eh
Nuclear Repulsion	2433.97076092	Eh
Electronic Energy	-3899.88728283	Eh
One Electron Energy	-6840.99121497	Eh
Two Electron Energy	2941.10393214	Eh
Potential Energy	-2926.44280851	Eh
Kinetic Energy	1460.52628660	Eh
Virial Ratio	2.00369061
Dispersion correction	-0.027180155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07727	-0.09219	-0.16946
y	-31.65017	28.34871	-3.30146
z	11.04193	-10.22936	0.81257
μ [Debye]			8.65281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91652191	Eh
Final Single Point Energy	-1465.94370206
Nuclear Repulsion	2433.97076092	Eh
Dispersion correction	-0.027180155	Eh

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