pyributicarb_CONF60_water

Title:	pyributicarb_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378912
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF60_water
S	2.728055	-1.474760	0.894552
O	1.119421	-0.425481	-0.919739
O	-1.494767	3.277872	-0.286294
N	2.530544	1.013031	-0.012911
N	0.517877	2.187428	-0.173783
C	-2.678537	-2.358342	1.575973
C	-1.678296	-2.368771	0.425414
C	-2.439263	-1.199166	2.541917
C	-2.559568	-3.671445	2.359099
C	-4.097367	-2.227934	1.008980
C	-0.685367	-1.405091	0.299861
C	-1.748152	-3.364679	-0.555446
C	0.200236	-1.446187	-0.767671
C	-0.858980	-3.391370	-1.616061
C	0.135452	-2.426637	-1.734483
C	2.095943	-0.254106	-0.015708
C	1.765743	2.055153	-0.607043
C	3.729607	1.369893	0.731773
C	2.341205	2.888528	-1.542687
C	1.553477	3.921920	-2.046317
C	-0.224710	3.145837	-0.681943
C	0.250415	4.063083	-1.626078
C	-2.032788	2.302230	0.598334
H	-3.175991	-1.236493	3.345829
H	-1.451174	-1.243901	3.003909
H	-2.541551	-0.227040	2.054634
H	-1.559240	-3.792611	2.779079
H	-3.271495	-3.684137	3.187153
H	-2.767701	-4.541804	1.735452
H	-4.351228	-3.053536	0.342802
H	-4.829480	-2.223462	1.819279
H	-4.215455	-1.298024	0.449237
H	-0.589399	-0.606161	1.022994
H	-2.510941	-4.130896	-0.495698
H	-0.934800	-4.171781	-2.361948
H	0.833781	-2.438141	-2.561115
H	4.581349	0.779848	0.399651
H	3.585897	1.206938	1.799410
H	3.944570	2.421587	0.568283
H	3.360406	2.744990	-1.872875
H	1.962715	4.603820	-2.779477
H	-0.388887	4.847349	-2.007248
H	-2.013362	1.304674	0.156488
H	-3.066725	2.593343	0.768574
H	-1.508102	2.282108	1.554158

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	C16	1.648677
O2	C16	1.341729
O2	C13	1.381979
O3	C23	1.422642
O3	C21	1.336793
N4	C18	1.455904
N4	C16	1.339598
N4	C17	1.422650
N5	C17	1.327547
N5	C21	1.314614
C6	C10	1.533482
C6	C9	1.533519
C6	C7	1.524591
C6	C8	1.527740
C7	C12	1.399571
C7	C11	1.389371
C8	H25	1.091677
C8	H26	1.092216
C8	H24	1.091071
C9	H27	1.091660
C9	H28	1.092096
C9	H29	1.090770
C10	H31	1.092059
C10	H30	1.090806
C10	H32	1.091783
C11	H33	1.081860
C11	C13	1.387662
C12	C14	1.384284
C12	H34	1.082823
C13	C15	1.378479
C14	C15	1.390550
C14	H35	1.082191
C15	H36	1.082181
C17	C19	1.378804
C18	H39	1.085817
C18	H38	1.089521
C18	H37	1.088082
C19	C20	1.393577
C19	H40	1.080925
C20	H41	1.081659
C20	C22	1.376408
C21	C22	1.399455
C22	H42	1.081236
C23	H45	1.090550
C23	H43	1.091203
C23	H44	1.087545

Solvation input


CPCM Dielectric	-0.02828104Eh
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	-1357.40506224	Eh
Nuclear Repulsion	2121.85162420	Eh
Electronic Energy	-3479.25668644	Eh
One Electron Energy	-6071.76282808	Eh
Two Electron Energy	2592.50614164	Eh
Potential Energy	-2709.87975976	Eh
Kinetic Energy	1352.47469752	Eh
Virial Ratio	2.00364544
Dispersion correction	-0.023722524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.92155	20.32603	-0.59552
y	-7.95038	9.77551	1.82512
z	12.06965	-12.71300	-0.64335
μ [Debye]			5.14651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40506224	Eh
Final Single Point Energy	-1357.42878476
CPCM Dielectric	-0.02828104	Eh
Nuclear Repulsion	2121.8516242	Eh
Dispersion correction	-0.023722524	Eh

Report data

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