pyributicarb_CONF75_octanol

Title:	pyributicarb_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378939
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_CONF75_octanol
S	2.746450	-1.520251	0.784443
O	1.088146	-0.408311	-0.943294
O	-1.481873	3.275823	-0.212416
N	2.533668	0.995408	-0.038572
N	0.523383	2.176830	-0.153797
C	-2.621524	-2.444438	1.602023
C	-1.665747	-2.400869	0.414128
C	-4.064915	-2.332487	1.096836
C	-2.370521	-1.306033	2.589319
C	-2.440960	-3.775363	2.342128
C	-0.677172	-1.432009	0.293740
C	-1.769638	-3.355212	-0.603808
C	0.171925	-1.428712	-0.804036
C	-0.920476	-3.335082	-1.696426
C	0.070162	-2.366314	-1.809087
C	2.091916	-0.270464	-0.068168
C	1.768471	2.056376	-0.595236
C	3.751497	1.320109	0.688150
C	2.340195	2.916819	-1.509757
C	1.550071	3.964443	-1.978861
C	-0.220237	3.152745	-0.624675
C	0.250244	4.095920	-1.546293
C	-2.006224	2.282590	0.658560
H	-4.225776	-1.396115	0.558553
H	-4.332985	-3.150697	0.426911
H	-4.764104	-2.356783	1.935646
H	-2.510360	-0.323750	2.131968
H	-3.075727	-1.377912	3.419156
H	-1.365980	-1.340275	3.015552
H	-3.116273	-3.830305	3.198991
H	-2.655198	-4.633291	1.703053
H	-1.421389	-3.886369	2.716616
H	-0.554685	-0.662503	1.044321
H	-2.527639	-4.126613	-0.548312
H	-1.024327	-4.083304	-2.471613
H	0.739360	-2.342241	-2.659474
H	4.594685	0.743875	0.311586
H	3.634190	1.111704	1.751307
H	3.964543	2.377773	0.564744
H	3.356181	2.779157	-1.852787
H	1.955232	4.666255	-2.695853
H	-0.390749	4.891833	-1.900190
H	-1.458760	2.233955	1.600788
H	-2.004568	1.296617	0.190512
H	-3.033811	2.576824	0.860333

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	1.648432
O2	C16	1.338806
O2	C13	1.378431
O3	C23	1.421286
O3	C21	1.332978
N4	C18	1.454876
N4	C16	1.341064
N4	C17	1.421638
N5	C17	1.326507
N5	C21	1.314194
C6	C8	1.533338
C6	C10	1.533532
C6	C7	1.525288
C6	C9	1.527652
C7	C12	1.399199
C7	C11	1.389411
C8	H24	1.091979
C8	H25	1.090930
C8	H26	1.092272
C9	H29	1.091764
C9	H27	1.092522
C9	H28	1.091381
C10	H31	1.091034
C10	H32	1.091828
C10	H30	1.092374
C11	H33	1.081903
C11	C13	1.387836
C12	C14	1.383942
C12	H34	1.082915
C13	C15	1.378253
C14	C15	1.390168
C14	H35	1.082375
C15	H36	1.082388
C17	C19	1.379703
C18	H39	1.085942
C18	H38	1.089723
C18	H37	1.088491
C19	C20	1.393510
C19	H40	1.081133
C20	H41	1.082023
C20	C22	1.376209
C21	C22	1.400111
C22	H42	1.081477
C23	H43	1.090814
C23	H44	1.091428
C23	H45	1.087760

Solvation input


CPCM Dielectric	-0.02410665Eh
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	-1357.41620493	Eh
Nuclear Repulsion	2121.31022562	Eh
Electronic Energy	-3478.72643055	Eh
One Electron Energy	-6070.54635928	Eh
Two Electron Energy	2591.81992873	Eh
Potential Energy	-2709.90813358	Eh
Kinetic Energy	1352.49192865	Eh
Virial Ratio	2.00364089
Dispersion correction	-0.023657620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.47175	19.88293	-0.58882
y	-8.47781	10.23967	1.76186
z	12.51744	-13.05224	-0.53480
μ [Debye]			4.91355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41620493	Eh
Final Single Point Energy	-1357.43986255
CPCM Dielectric	-0.02410665	Eh
Nuclear Repulsion	2121.31022562	Eh
Dispersion correction	-0.023657620	Eh

Report data

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