pyributicarb_CONF76_water

Title:	pyributicarb_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299673
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF76_water
S	2.740947	-1.503028	0.859109
O	1.117406	-0.428733	-0.925735
O	-1.496914	3.263062	-0.311174
N	2.525991	1.000290	0.002923
N	0.515017	2.175643	-0.175596
C	-2.645062	-2.391643	1.597983
C	-1.665161	-2.385501	0.430234
C	-2.410274	-1.226142	2.557477
C	-2.484775	-3.701932	2.378424
C	-4.076544	-2.288701	1.058879
C	-0.673231	-1.421399	0.303105
C	-1.749468	-3.368722	-0.561966
C	0.196840	-1.448762	-0.777320
C	-0.877794	-3.379754	-1.637071
C	0.115615	-2.414134	-1.757400
C	2.098490	-0.269625	-0.024481
C	1.768673	2.046679	-0.592241
C	3.725590	1.347506	0.750104
C	2.356161	2.886443	-1.514602
C	1.574542	3.921307	-2.024252
C	-0.221239	3.135166	-0.690177
C	0.265264	4.057924	-1.622648
C	-2.046248	2.278302	0.553567
H	-3.136327	-1.271438	3.370418
H	-1.416345	-1.254588	3.007412
H	-2.532537	-0.257624	2.067415
H	-1.473936	-3.802673	2.777863
H	-3.179537	-3.730779	3.220348
H	-2.686669	-4.575214	1.756788
H	-4.331255	-3.123140	0.404733
H	-4.791696	-2.289515	1.883976
H	-4.221075	-1.365109	0.495250
H	-0.565622	-0.632904	1.035742
H	-2.510006	-4.136964	-0.499757
H	-0.965661	-4.149771	-2.392109
H	0.800632	-2.413008	-2.595000
H	3.918294	2.409275	0.632005
H	4.585894	0.789468	0.385923
H	3.595158	1.134779	1.810374
H	3.379937	2.744878	-1.830770
H	1.991933	4.606836	-2.749199
H	-0.370770	4.841928	-2.009625
H	-2.009261	1.283689	0.106884
H	-3.085722	2.559811	0.702614
H	-1.543342	2.255283	1.520405

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	1.647654
O2	C13	1.382001
O2	C16	1.341678
O3	C23	1.421020
O3	C21	1.336917
N4	C18	1.455292
N4	C17	1.422210
N4	C16	1.340221
N5	C17	1.327358
N5	C21	1.314363
C6	C9	1.533505
C6	C10	1.533092
C6	C8	1.527791
C6	C7	1.524428
C7	C12	1.399390
C7	C11	1.389093
C8	H26	1.092308
C8	H25	1.091396
C8	H24	1.090907
C9	H28	1.091953
C9	H27	1.091557
C9	H29	1.090786
C10	H31	1.091892
C10	H32	1.091599
C10	H30	1.090446
C11	C13	1.387476
C11	H33	1.081694
C12	C14	1.384120
C12	H34	1.082813
C13	C15	1.378077
C14	C15	1.390598
C14	H35	1.082002
C15	H36	1.082046
C17	C19	1.378802
C18	H39	1.089237
C18	H38	1.088190
C18	H37	1.085558
C19	C20	1.393418
C19	H40	1.080796
C20	C22	1.376284
C20	H41	1.081533
C21	C22	1.399167
C22	H42	1.081181
C23	H43	1.090939
C23	H45	1.090055
C23	H44	1.087184

Solvation input


CPCM Dielectric	-0.02816787Eh
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	-1357.40498674	Eh
Nuclear Repulsion	2122.23743664	Eh
Electronic Energy	-3479.64242338	Eh
One Electron Energy	-6072.53234243	Eh
Two Electron Energy	2592.88991905	Eh
Potential Energy	-2709.89756361	Eh
Kinetic Energy	1352.49257687	Eh
Virial Ratio	2.00363212
Dispersion correction	-0.023723306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.75997	20.17091	-0.58905
y	-8.11107	9.93718	1.82612
z	12.26910	-12.87523	-0.60613
μ [Debye]			5.11468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40498674	Eh
CPCM Dielectric	-0.02816787	Eh
Nuclear Repulsion	2122.23743664	Eh
Dispersion correction	-0.023723306	Eh

Report data

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