cafenstrole_CONF56_gas

Title:	cafenstrole_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368567
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_CONF56_gas
S	1.265764	1.748060	0.272001
O	1.864657	2.490875	1.358552
O	0.817567	2.439322	-0.919527
O	-3.644509	-1.427123	1.668781
N	-3.683023	-0.736000	-0.486315
N	-1.984920	-0.048074	1.044810
N	-1.102460	0.442521	0.168628
N	-0.389571	0.781834	2.268087
C	2.321113	0.375777	-0.170540
C	2.391270	-0.060128	-1.504702
C	3.095197	-0.224497	0.841464
C	4.109358	-1.655388	-0.844503
C	3.300991	-1.069548	-1.803144
C	3.976007	-1.230372	0.468494
C	-0.175870	0.931740	0.945719
C	1.563997	0.452338	-2.654463
C	3.049032	0.126245	2.305437
C	-4.826619	-1.608463	-0.744837
C	-3.352699	0.202080	-1.556693
C	-3.179091	-0.789274	0.753781
C	5.079447	-2.739610	-1.203195
C	-1.532012	0.159021	2.304389
C	-6.154032	-1.003102	-0.319228
C	-2.470911	-0.409305	-2.629634
H	3.375124	-1.405675	-2.830650
H	4.582108	-1.694201	1.238166
H	-4.831895	-1.814575	-1.816122
H	-4.669710	-2.562269	-0.244218
H	-4.302763	0.523023	-1.991007
H	-2.887588	1.095046	-1.151450
H	0.501329	0.481065	-2.428152
H	1.853689	1.457323	-2.952377
H	1.704469	-0.204097	-3.511553
H	3.554176	-0.653557	2.873002
H	3.554372	1.068223	2.507653
H	2.039582	0.217211	2.700410
H	5.230403	-2.804385	-2.279554
H	6.051024	-2.570994	-0.738784
H	4.721766	-3.712276	-0.861069
H	-2.066610	-0.157563	3.184332
H	-6.970810	-1.675279	-0.582547
H	-6.185730	-0.844263	0.756730
H	-6.341562	-0.049822	-0.814908
H	-2.288387	0.317805	-3.420574
H	-1.510257	-0.706336	-2.215451
H	-2.934181	-1.284821	-3.086369

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	1.446043
S1	O3	1.448607
S1	C9	1.786831
S1	C15	1.788458
O4	C20	1.208590
N5	C20	1.339636
N5	C18	1.461450
N5	C19	1.461101
N6	N7	1.336830
N6	C22	1.354457
N6	C20	1.435312
N7	C15	1.304521
N8	C22	1.301686
N8	C15	1.347886
C9	C10	1.405320
C9	C11	1.408434
C10	C16	1.506304
C10	C13	1.391254
C11	C14	1.388062
C11	C17	1.506110
C12	C14	1.386500
C12	C13	1.384073
C12	C21	1.498422
C13	H25	1.083626
C14	H26	1.083924
C16	H31	1.086879
C16	H33	1.088688
C16	H32	1.087506
C17	H35	1.087926
C17	H36	1.087781
C17	H34	1.088757
C18	H27	1.090945
C18	H28	1.088570
C18	C23	1.519747
C19	C24	1.517414
C19	H30	1.085329
C19	H29	1.092820
C21	H39	1.091359
C21	H37	1.088821
C21	H38	1.089987
C22	H40	1.077182
C23	H42	1.088081
C23	H41	1.090085
C23	H43	1.090692
C24	H44	1.089766
C24	H45	1.087488
C24	H46	1.090759

Total SCF energy

	Value	Units
Total Energy	-1465.91814285	Eh
Nuclear Repulsion	2368.99291906	Eh
Electronic Energy	-3834.91106191	Eh
One Electron Energy	-6711.59494330	Eh
Two Electron Energy	2876.68388140	Eh
Potential Energy	-2926.44154577	Eh
Kinetic Energy	1460.52340293	Eh
Virial Ratio	2.00369370
Dispersion correction	-0.024087130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63073	6.79350	-0.83722
y	-15.84059	14.01350	-1.82709
z	-16.34306	15.09827	-1.24479
μ [Debye]			6.00891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91814285	Eh
Final Single Point Energy	-1465.94222998
Nuclear Repulsion	2368.99291906	Eh
Dispersion correction	-0.024087130	Eh

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