cafenstrole_CONF71_water

Title:	cafenstrole_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368443
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_CONF71_water
S	1.104947	1.148402	-1.499446
O	0.796605	2.462783	-0.955049
O	1.468750	1.072288	-2.905964
O	-4.307787	-1.215141	-0.730118
N	-3.629567	-0.089073	1.123190
N	-2.154640	-0.542044	-0.665454
N	-1.335162	0.501928	-0.553159
N	-0.449755	-1.060800	-1.906495
C	2.286661	0.296343	-0.473255
C	3.211392	-0.602390	-1.045849
C	2.212313	0.486586	0.921158
C	4.028625	-1.110699	1.194669
C	4.065405	-1.277728	-0.182870
C	3.096350	-0.230348	1.719904
C	-0.340537	0.135274	-1.305864
C	3.366472	-0.915871	-2.509365
C	1.253974	1.394584	1.642010
C	-4.983854	-0.123478	1.679699
C	-2.575135	0.289629	2.068416
C	-3.460621	-0.638327	-0.074706
C	4.970957	-1.863529	2.079010
C	-1.618023	-1.461129	-1.490173
C	-5.316878	-1.436996	2.364388
C	-2.433876	1.787154	2.249406
H	4.780529	-1.971581	-0.608569
H	3.043501	-0.097026	2.793663
H	-5.052624	0.697033	2.393129
H	-5.701052	0.095626	0.890497
H	-2.836687	-0.172252	3.022089
H	-1.628355	-0.157997	1.778671
H	4.102470	-1.709252	-2.622794
H	2.442379	-1.262942	-2.966289
H	3.720337	-0.060424	-3.080939
H	1.290008	1.175454	2.707209
H	1.518722	2.443326	1.517033
H	0.220843	1.275220	1.324920
H	4.691830	-1.778550	3.127862
H	4.998334	-2.921225	1.816461
H	5.988078	-1.482112	1.972871
H	-2.098761	-2.393779	-1.738456
H	-6.315563	-1.378805	2.796946
H	-5.303112	-2.273400	1.666528
H	-4.619074	-1.654305	3.173567
H	-1.676924	1.989960	3.007315
H	-2.129947	2.276700	1.326374
H	-3.365736	2.240985	2.588369

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	1.454799
S1	O2	1.455692
S1	C9	1.781999
S1	C15	1.775761
O4	C20	1.216540
N5	C18	1.464575
N5	C19	1.465843
N5	C20	1.328600
N6	C20	1.436607
N6	C22	1.346416
N6	N7	1.331928
N7	C15	1.300107
N8	C22	1.303241
N8	C15	1.342862
C9	C11	1.409293
C9	C10	1.410926
C10	C13	1.389299
C10	C16	1.504726
C11	C14	1.390507
C11	C17	1.504161
C12	C14	1.385650
C12	C13	1.388116
C12	C21	1.495594
C13	H25	1.083538
C14	H26	1.083294
C16	H31	1.088123
C16	H32	1.087743
C16	H33	1.087983
C17	H36	1.087269
C17	H35	1.088839
C17	H34	1.088102
C18	H27	1.089472
C18	H28	1.088678
C18	C23	1.518234
C19	H30	1.086606
C19	C24	1.515022
C19	H29	1.091437
C21	H39	1.091458
C21	H38	1.090139
C21	H37	1.088680
C22	H40	1.078234
C23	H42	1.089390
C23	H41	1.089892
C23	H43	1.090378
C24	H44	1.090198
C24	H46	1.090514
C24	H45	1.088125

Solvation input


CPCM Dielectric	-0.04787667Eh
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	-1465.94206431	Eh
Nuclear Repulsion	2380.46908241	Eh
Electronic Energy	-3846.41114672	Eh
One Electron Energy	-6734.86862499	Eh
Two Electron Energy	2888.45747828	Eh
Potential Energy	-2926.45213554	Eh
Kinetic Energy	1460.51007123	Eh
Virial Ratio	2.00371924
Dispersion correction	-0.025020660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.96612	2.96500	-0.00112
y	-5.90470	3.85273	-2.05197
z	26.15220	-21.86862	4.28358
μ [Debye]			12.07278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94206431	Eh
Final Single Point Energy	-1465.96708497
CPCM Dielectric	-0.04787667	Eh
Nuclear Repulsion	2380.46908241	Eh
Dispersion correction	-0.025020660	Eh

Report data

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