pyributicarb_CONF114_water

Title:	pyributicarb_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434441
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_CONF114_water
S	-2.757747	1.244674	-0.997839
O	-0.990656	0.398036	0.775061
O	1.643366	-3.335367	0.531398
N	-2.417136	-1.149419	0.097824
N	-0.379142	-2.271113	0.345202
C	2.846580	2.434720	-1.550491
C	1.678357	2.499858	-0.574042
C	4.148423	2.753613	-0.805821
C	2.628356	3.469199	-2.661004
C	2.988122	1.056954	-2.195411
C	0.827891	1.420557	-0.360337
C	1.432079	3.672827	0.145992
C	-0.214850	1.522132	0.546804
C	0.388755	3.756253	1.053478
C	-0.452600	2.672015	1.268716
C	-2.024415	0.126942	-0.031379
C	-1.624689	-2.114654	0.777012
C	-3.664180	-1.587742	-0.514050
C	-2.182309	-2.870121	1.787710
C	-1.384453	-3.856517	2.363342
C	0.374334	-3.179826	0.923754
C	-0.085498	-4.024136	1.940312
C	2.185195	-2.400966	-0.393286
H	4.997034	2.703363	-1.491072
H	4.140019	3.753705	-0.370680
H	4.328545	2.039748	-0.000097
H	2.557651	4.484140	-2.267239
H	3.461214	3.448381	-3.366995
H	1.713301	3.263001	-3.219306
H	3.838769	1.059993	-2.878755
H	3.165896	0.270287	-1.458802
H	2.106831	0.780679	-2.777145
H	0.962743	0.486107	-0.888699
H	2.066912	4.538304	0.002994
H	0.223801	4.675954	1.599098
H	-1.270231	2.725786	1.975171
H	-3.653259	-1.392372	-1.584874
H	-4.519276	-1.076830	-0.074217
H	-3.773871	-2.656719	-0.360178
H	-3.198895	-2.705689	2.116129
H	-1.781292	-4.478213	3.154483
H	0.563443	-4.772443	2.373658
H	1.666749	-2.420563	-1.352337
H	3.219730	-2.698840	-0.545355
H	2.163300	-1.385885	0.005940

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	1.649590
O2	C13	1.384763
O2	C16	1.338841
O3	C23	1.421874
O3	C21	1.337377
N4	C16	1.341648
N4	C17	1.421600
N4	C18	1.456584
N5	C17	1.327527
N5	C21	1.314613
C6	C8	1.533304
C6	C9	1.533300
C6	C7	1.523956
C6	C10	1.527807
C7	C11	1.390630
C7	C12	1.398198
C8	H25	1.090689
C8	H24	1.091895
C8	H26	1.091439
C9	H28	1.092021
C9	H27	1.090942
C9	H29	1.091579
C10	H30	1.091132
C10	H31	1.092264
C10	H32	1.091520
C11	H33	1.081919
C11	C13	1.385832
C12	H34	1.082826
C12	C14	1.385285
C13	C15	1.378373
C14	H35	1.082017
C14	C15	1.389164
C15	H36	1.081892
C17	C19	1.379558
C18	H37	1.088555
C18	H39	1.085551
C18	H38	1.088886
C19	C20	1.393163
C19	H40	1.080900
C20	C22	1.376348
C20	H41	1.081615
C21	C22	1.399177
C22	H42	1.081146
C23	H44	1.087252
C23	H45	1.090986
C23	H43	1.090389

Solvation input


CPCM Dielectric	-0.02838506Eh
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	-1357.40471340	Eh
Nuclear Repulsion	2108.57070099	Eh
Electronic Energy	-3465.97541439	Eh
One Electron Energy	-6045.21108961	Eh
Two Electron Energy	2579.23567521	Eh
Potential Energy	-2709.88940758	Eh
Kinetic Energy	1352.48469418	Eh
Virial Ratio	2.00363776
Dispersion correction	-0.023246891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.60177	-20.95332	0.64845
y	8.63589	-10.20298	-1.56708
z	-10.92055	11.80801	0.88746
μ [Debye]			4.86529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4047134	Eh
Final Single Point Energy	-1357.42796029
CPCM Dielectric	-0.02838506	Eh
Nuclear Repulsion	2108.57070099	Eh
Dispersion correction	-0.023246891	Eh

Report data

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