cafenstrole_CONF139_water

Title:	cafenstrole_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368472
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_CONF139_water
S	0.949264	0.888736	-1.460118
O	0.571949	2.205989	-0.967336
O	1.146886	0.737713	-2.894016
O	-4.254902	-1.737125	-0.412330
N	-3.745466	-0.304179	1.274733
N	-2.143806	-0.934255	-0.339911
N	-1.433681	0.188795	-0.425493
N	-0.321574	-1.529523	-1.358222
C	2.328355	0.240499	-0.542852
C	3.349484	-0.489378	-1.186696
C	2.326203	0.430207	0.853843
C	4.383711	-0.860750	0.991028
C	4.356598	-1.017023	-0.387811
C	3.363896	-0.135045	1.586186
C	-0.361961	-0.228489	-1.031985
C	3.468399	-0.758658	-2.662316
C	1.297141	1.200815	1.634983
C	-5.151828	-0.219357	1.680853
C	-2.770011	0.328132	2.164654
C	-3.479973	-1.014638	0.185224
C	5.489843	-1.458416	1.801585
C	-1.473813	-1.948685	-0.915037
C	-5.979727	0.694879	0.797510
C	-2.789110	1.842469	2.109054
H	5.147750	-1.581923	-0.866344
H	3.367698	-0.004141	2.661447
H	-5.582434	-1.220568	1.712815
H	-5.158685	0.151821	2.703954
H	-3.014140	-0.006527	3.174245
H	-1.774931	-0.055315	1.960575
H	2.612879	-1.297712	-3.062788
H	3.590490	0.153902	-3.241313
H	4.348736	-1.373555	-2.837127
H	0.271492	0.907741	1.417408
H	1.455031	1.032396	2.697703
H	1.377438	2.271829	1.460205
H	6.434919	-0.951080	1.600482
H	5.291728	-1.383116	2.869295
H	5.634131	-2.510280	1.553843
H	-1.851628	-2.957123	-0.969123
H	-6.999792	0.738098	1.179307
H	-5.580561	1.708908	0.792471
H	-6.027639	0.340753	-0.231416
H	-2.542846	2.212203	1.115550
H	-3.761535	2.244231	2.394930
H	-2.053387	2.237319	2.810083

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	1.455310
S1	O2	1.456144
S1	C9	1.778617
S1	C15	1.775049
O4	C20	1.216377
N5	C20	1.327505
N5	C18	1.466282
N5	C19	1.463998
N6	C20	1.437905
N6	C22	1.344890
N6	N7	1.331482
N7	C15	1.300209
N8	C22	1.303750
N8	C15	1.341921
C9	C11	1.409521
C9	C10	1.410659
C10	C13	1.389570
C10	C16	1.504695
C11	C14	1.390195
C11	C17	1.504322
C12	C14	1.385959
C12	C13	1.387931
C12	C21	1.495906
C13	H25	1.083525
C14	H26	1.083207
C16	H33	1.087957
C16	H31	1.087599
C16	H32	1.087616
C17	H34	1.088663
C17	H35	1.087505
C17	H36	1.088148
C18	H27	1.090352
C18	H28	1.088373
C18	C23	1.517082
C19	H29	1.091270
C19	C24	1.515478
C19	H30	1.085755
C21	H37	1.091330
C21	H39	1.090235
C21	H38	1.088542
C22	H40	1.078247
C23	H41	1.090032
C23	H42	1.089777
C23	H43	1.089215
C24	H46	1.090246
C24	H45	1.090297
C24	H44	1.088301

Solvation input


CPCM Dielectric	-0.04882454Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94214847	Eh
Nuclear Repulsion	2371.42485296	Eh
Electronic Energy	-3837.36700144	Eh
One Electron Energy	-6717.07415600	Eh
Two Electron Energy	2879.70715456	Eh
Potential Energy	-2926.46183290	Eh
Kinetic Energy	1460.51968442	Eh
Virial Ratio	2.00371269
Dispersion correction	-0.024850038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34466	3.65305	0.30839
y	2.27230	-3.62244	-1.35014
z	20.81761	-16.61866	4.19895
μ [Debye]			11.23841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94214847	Eh
Final Single Point Energy	-1465.96699851
CPCM Dielectric	-0.04882454	Eh
Nuclear Repulsion	2371.42485296	Eh
Dispersion correction	-0.024850038	Eh

Report data

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