pyributicarb_CONF109_water

Title:	pyributicarb_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378932
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_CONF109_water
S	2.282841	-1.818704	-1.274466
O	1.159657	-0.108249	0.393193
O	-1.557556	3.425885	-0.401871
N	2.162500	0.834514	-1.337859
N	0.305456	2.173947	-0.858097
C	-3.016894	-2.621387	0.802432
C	-1.577761	-2.383204	1.246917
C	-3.689499	-3.736393	1.600539
C	-3.036028	-3.009308	-0.680689
C	-3.823769	-1.331859	0.998738
C	-0.822323	-1.397783	0.607879
C	-0.970740	-3.095525	2.278718
C	0.476925	-1.147748	1.001891
C	0.338475	-2.829451	2.665009
C	1.080635	-1.847681	2.030472
C	1.842459	-0.322651	-0.736137
C	1.628079	2.080816	-0.913800
C	3.096804	0.834383	-2.455184
C	2.477417	3.134490	-0.643930
C	1.895823	4.355076	-0.307962
C	-0.228238	3.320995	-0.501999
C	0.526468	4.466514	-0.227113
C	-2.338971	2.245435	-0.537675
H	-4.713262	-3.871902	1.248367
H	-3.176288	-4.692662	1.484433
H	-3.740354	-3.507032	2.666403
H	-4.062147	-3.178863	-1.013144
H	-2.612559	-2.230056	-1.315922
H	-2.473158	-3.927412	-0.858219
H	-4.861317	-1.485568	0.695095
H	-3.826066	-1.020863	2.045088
H	-3.429876	-0.504127	0.405691
H	-1.245143	-0.814061	-0.201351
H	-1.512718	-3.869122	2.804399
H	0.783198	-3.397510	3.471504
H	2.098625	-1.631212	2.326159
H	4.103592	0.572937	-2.131909
H	3.113080	1.824444	-2.899885
H	2.777340	0.122203	-3.212774
H	3.551014	3.018710	-0.693017
H	2.522623	5.210631	-0.095876
H	0.045030	5.395956	0.043522
H	-2.074672	1.501889	0.215862
H	-2.244969	1.799910	-1.528283
H	-3.370505	2.552800	-0.384668

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	1.649821
O2	C13	1.384628
O2	C16	1.337002
O3	C23	1.422151
O3	C21	1.337204
N4	C17	1.420810
N4	C16	1.342954
N4	C18	1.456482
N5	C21	1.314288
N5	C17	1.327067
C6	C7	1.524927
C6	C9	1.533133
C6	C8	1.527289
C6	C10	1.533775
C7	C11	1.396464
C7	C12	1.393014
C8	H24	1.091091
C8	H25	1.091474
C8	H26	1.091448
C9	H28	1.090908
C9	H27	1.091877
C9	H29	1.091446
C10	H32	1.091786
C10	H31	1.091592
C10	H30	1.091939
C11	C13	1.380510
C11	H33	1.083680
C12	H34	1.080987
C12	C14	1.390705
C13	C15	1.382878
C14	H35	1.082083
C14	C15	1.384670
C15	H36	1.081940
C17	C19	1.380012
C18	H39	1.087750
C18	H37	1.089258
C18	H38	1.085470
C19	H40	1.080937
C19	C20	1.393182
C20	H41	1.081588
C20	C22	1.376259
C21	C22	1.399056
C22	H42	1.081151
C23	H43	1.091115
C23	H44	1.090245
C23	H45	1.087174

Solvation input


CPCM Dielectric	-0.02861351Eh
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	-1357.40479919	Eh
Nuclear Repulsion	2106.85736260	Eh
Electronic Energy	-3464.26216179	Eh
One Electron Energy	-6041.76754888	Eh
Two Electron Energy	2577.50538709	Eh
Potential Energy	-2709.89032517	Eh
Kinetic Energy	1352.48552598	Eh
Virial Ratio	2.00363721
Dispersion correction	-0.023091760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.09446	22.74614	-0.34832
y	-10.33916	12.20705	1.86788
z	2.52223	-2.28366	0.23857
μ [Debye]			4.86754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40479919	Eh
Final Single Point Energy	-1357.42789095
CPCM Dielectric	-0.02861351	Eh
Nuclear Repulsion	2106.8573626	Eh
Dispersion correction	-0.023091760	Eh

Report data

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