pyributicarb_CONF70_octanol

Title:	pyributicarb_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434452
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_CONF70_octanol
S	-2.596623	1.821111	0.231674
O	-1.166253	-0.173663	-0.739486
O	1.571090	-3.142186	1.283370
N	-2.345650	-0.691529	1.056184
N	-0.386503	-1.962803	1.176894
C	2.618601	2.999823	-0.529375
C	1.583986	2.181974	-1.295412
C	2.408887	2.929162	0.982498
C	2.525203	4.469532	-0.957668
C	4.017921	2.462178	-0.851330
C	0.639661	1.394126	-0.649551
C	1.573115	2.199211	-2.694565
C	-0.289305	0.669566	-1.384125
C	0.646665	1.464947	-3.413862
C	-0.307405	0.692089	-2.762406
C	-2.001282	0.283169	0.200927
C	-1.705578	-1.960633	1.039959
C	-3.413650	-0.464709	2.018426
C	-2.463329	-3.108690	0.926686
C	-1.786471	-4.326145	0.963101
C	0.242402	-3.116995	1.178720
C	-0.415990	-4.349096	1.084819
C	2.270332	-1.906150	1.308165
H	2.515179	1.913573	1.369462
H	3.156676	3.544361	1.486081
H	1.427002	3.303006	1.279980
H	3.253183	5.070836	-0.408736
H	2.729384	4.605642	-2.020424
H	1.534523	4.880589	-0.753868
H	4.119508	1.416608	-0.552793
H	4.247071	2.527576	-1.916297
H	4.779532	3.034773	-0.317132
H	0.615082	1.329359	0.430002
H	2.300122	2.791945	-3.235450
H	0.659444	1.494827	-4.495728
H	-1.038358	0.116703	-3.315713
H	-3.197952	0.415200	2.621794
H	-3.482871	-1.324869	2.677490
H	-4.372150	-0.319270	1.521353
H	-3.536945	-3.064815	0.806996
H	-2.338587	-5.252947	0.879381
H	0.140027	-5.276470	1.104563
H	2.004347	-1.301119	2.176388
H	2.095971	-1.320934	0.403019
H	3.325590	-2.163561	1.365250

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	1.649437
O2	C16	1.338038
O2	C13	1.376820
O3	C23	1.420331
O3	C21	1.333041
N4	C18	1.455328
N4	C17	1.421471
N4	C16	1.341674
N5	C21	1.314414
N5	C17	1.326165
C6	C9	1.533689
C6	C8	1.527983
C6	C7	1.525162
C6	C10	1.533236
C7	C12	1.399301
C7	C11	1.389097
C8	H25	1.091446
C8	H26	1.091949
C8	H24	1.091998
C9	H27	1.092176
C9	H28	1.090718
C9	H29	1.091764
C10	H31	1.091303
C10	H30	1.092090
C10	H32	1.092375
C11	C13	1.388367
C11	H33	1.081773
C12	C14	1.383778
C12	H34	1.082788
C13	C15	1.378584
C14	H35	1.082354
C14	C15	1.389947
C15	H36	1.082363
C17	C19	1.380236
C18	H37	1.088494
C18	H39	1.089475
C18	H38	1.085832
C19	H40	1.081158
C19	C20	1.393434
C20	H41	1.082037
C20	C22	1.376067
C21	C22	1.400132
C22	H42	1.081465
C23	H44	1.091865
C23	H45	1.087699
C23	H43	1.091156

Solvation input


CPCM Dielectric	-0.02387526Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41569371	Eh
Nuclear Repulsion	2113.10028619	Eh
Electronic Energy	-3470.51597990	Eh
One Electron Energy	-6054.18553072	Eh
Two Electron Energy	2583.66955082	Eh
Potential Energy	-2709.90470449	Eh
Kinetic Energy	1352.48901078	Eh
Virial Ratio	2.00364268
Dispersion correction	-0.023042614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.96648	-20.43910	0.52738
y	14.35851	-16.11248	-1.75397
z	1.64779	-1.12207	0.52571
μ [Debye]			4.84338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41569371	Eh
Final Single Point Energy	-1357.43873633
CPCM Dielectric	-0.02387526	Eh
Nuclear Repulsion	2113.10028619	Eh
Dispersion correction	-0.023042614	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License