cafenstrole_CONF4_gas

Title:	cafenstrole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368572
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_CONF4_gas
S	1.139362	1.494233	0.058840
O	1.375966	2.427009	1.141778
O	0.709933	1.991268	-1.232515
O	-3.609690	-2.032179	1.046804
N	-4.084862	-0.217826	-0.232268
N	-1.981285	-0.491824	0.821196
N	-1.284661	0.326112	0.029337
N	-0.036816	-0.316753	1.779290
C	2.521748	0.385578	-0.143196
C	3.579117	0.381926	0.781969
C	2.518760	-0.470751	-1.259995
C	4.698131	-1.302454	-0.578587
C	4.652749	-0.463550	0.522154
C	3.616881	-1.299042	-1.445780
C	-0.140378	0.405543	0.645230
C	3.656889	1.199267	2.043176
C	1.413646	-0.570121	-2.277468
C	-5.381209	-0.788592	-0.585912
C	-3.902957	1.189112	-0.590763
C	-3.303274	-0.973930	0.551341
C	5.863180	-2.217790	-0.803490
C	-1.206521	-0.883939	1.860126
C	-6.445794	-0.560150	0.475374
C	-3.447153	1.398121	-2.023204
H	5.482639	-0.465749	1.219016
H	3.624309	-1.961948	-2.303222
H	-5.682513	-0.329782	-1.528899
H	-5.262856	-1.853442	-0.779231
H	-4.871132	1.671977	-0.434730
H	-3.215311	1.672065	0.097263
H	4.533911	0.892487	2.610540
H	3.746272	2.264207	1.842125
H	2.784074	1.060097	2.676305
H	1.395980	0.294450	-2.937226
H	1.568346	-1.458015	-2.887885
H	0.422338	-0.651992	-1.835341
H	6.031817	-2.400231	-1.864071
H	6.781302	-1.810087	-0.382659
H	5.689653	-3.186199	-0.330075
H	-1.544141	-1.563302	2.625457
H	-6.580824	0.500870	0.689800
H	-7.404607	-0.949142	0.132722
H	-6.189905	-1.068855	1.402776
H	-4.135007	0.943889	-2.737444
H	-3.404851	2.464985	-2.241690
H	-2.453352	0.987240	-2.180695

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	1.448726
S1	O3	1.448810
S1	C9	1.783515
S1	C15	1.779560
O4	C20	1.208001
N5	C19	1.463244
N5	C20	1.340379
N5	C18	1.459916
N6	C20	1.432795
N6	C22	1.354027
N6	N7	1.334670
N7	C15	1.301928
N8	C15	1.348528
N8	C22	1.302476
C9	C10	1.404981
C9	C11	1.407320
C10	C13	1.391050
C10	C16	1.504905
C11	C14	1.387967
C11	C17	1.505458
C12	C13	1.384720
C12	C21	1.498586
C12	C14	1.386051
C13	H25	1.083669
C14	H26	1.083839
C16	H32	1.087432
C16	H33	1.087210
C16	H31	1.088661
C17	H36	1.088518
C17	H35	1.088530
C17	H34	1.087693
C18	H27	1.091107
C18	H28	1.088708
C18	C23	1.520479
C19	H29	1.093100
C19	C24	1.517672
C19	H30	1.086039
C21	H39	1.091810
C21	H38	1.089160
C21	H37	1.089291
C22	H40	1.077614
C23	H42	1.089976
C23	H43	1.088271
C23	H41	1.090860
C24	H45	1.089828
C24	H46	1.086861
C24	H44	1.090692

Total SCF energy

	Value	Units
Total Energy	-1465.91984413	Eh
Nuclear Repulsion	2352.22674200	Eh
Electronic Energy	-3818.14658612	Eh
One Electron Energy	-6678.24707676	Eh
Two Electron Energy	2860.10049064	Eh
Potential Energy	-2926.45896887	Eh
Kinetic Energy	1460.53912475	Eh
Virial Ratio	2.00368406
Dispersion correction	-0.023660072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.49918	7.86809	-0.63109
y	-5.61932	4.61156	-1.00776
z	-9.00240	8.55437	-0.44803
μ [Debye]			3.22977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91984413	Eh
Final Single Point Energy	-1465.9435042
Nuclear Repulsion	2352.226742	Eh
Dispersion correction	-0.023660072	Eh

Report data

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