pyributicarb_CONF33_water

Title:	pyributicarb_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378920
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_CONF33_water
S	1.980723	-1.164637	-1.912310
O	0.497165	-0.236497	0.066824
O	-0.198697	5.305265	-0.247169
N	1.902273	1.241018	-0.794257
N	0.821522	3.263637	-0.461694
C	-3.108393	-3.528987	0.193633
C	-1.664705	-3.150382	0.503019
C	-3.345609	-3.441721	-1.318740
C	-4.047592	-2.553793	0.913789
C	-3.443610	-4.946590	0.652406
C	-1.189723	-1.893728	0.114677
C	-0.784363	-3.999767	1.165699
C	0.107958	-1.522216	0.395236
C	0.521232	-3.607455	1.444907
C	0.983275	-2.360683	1.066940
C	1.460312	-0.024706	-0.838515
C	1.370193	2.200587	0.111701
C	2.831621	1.720048	-1.807682
C	1.474422	2.038784	1.477834
C	0.939536	3.044010	2.279271
C	0.342070	4.216873	0.308037
C	0.361185	4.153324	1.704347
C	-0.189811	5.419894	-1.663655
H	-4.374286	-3.720268	-1.556210
H	-3.183355	-2.434036	-1.703466
H	-2.683661	-4.117935	-1.862859
H	-3.892697	-1.522479	0.593288
H	-5.089067	-2.808334	0.706924
H	-3.904472	-2.593052	1.995217
H	-4.482439	-5.173289	0.407890
H	-2.821938	-5.696463	0.159894
H	-3.330160	-5.068926	1.730911
H	-1.832936	-1.193777	-0.405055
H	-1.103131	-4.982841	1.482134
H	1.183006	-4.285378	1.967732
H	1.994295	-2.045725	1.289953
H	3.684832	1.049984	-1.875309
H	3.188538	2.703859	-1.519407
H	2.359180	1.786335	-2.786871
H	1.956561	1.174589	1.910677
H	0.990455	2.957783	3.356241
H	-0.053459	4.953845	2.301151
H	-0.653551	6.377606	-1.886309
H	-0.766275	4.627237	-2.141465
H	0.823813	5.414349	-2.065852

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	1.650244
O2	C13	1.382899
O2	C16	1.338711
O3	C23	1.421144
O3	C21	1.336144
N4	C18	1.456086
N4	C16	1.341397
N4	C17	1.422899
N5	C21	1.315682
N5	C17	1.326611
C6	C8	1.533349
C6	C7	1.524236
C6	C10	1.527233
C6	C9	1.533533
C7	C12	1.391259
C7	C11	1.398427
C8	H24	1.091859
C8	H26	1.091561
C8	H25	1.090766
C9	H28	1.091904
C9	H27	1.091019
C9	H29	1.091564
C10	H30	1.091030
C10	H32	1.091334
C10	H31	1.091491
C11	H33	1.083409
C11	C13	1.378663
C12	H34	1.080823
C12	C14	1.391562
C13	C15	1.385782
C14	H35	1.082068
C14	C15	1.382311
C15	H36	1.082171
C17	C19	1.379624
C18	H38	1.085530
C18	H39	1.089222
C18	H37	1.086981
C19	C20	1.392438
C19	H40	1.080113
C20	H41	1.081616
C20	C22	1.376810
C21	C22	1.397886
C22	H42	1.081175
C23	H44	1.090375
C23	H43	1.087126
C23	H45	1.090517

Solvation input


CPCM Dielectric	-0.02676715Eh
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	-1357.40582200	Eh
Nuclear Repulsion	2046.10784048	Eh
Electronic Energy	-3403.51366248	Eh
One Electron Energy	-5920.06758191	Eh
Two Electron Energy	2516.55391942	Eh
Potential Energy	-2709.89726033	Eh
Kinetic Energy	1352.49143833	Eh
Virial Ratio	2.00363358
Dispersion correction	-0.021197585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.39399	20.01737	-0.37662
y	-13.13673	14.37722	1.24049
z	0.21244	1.18804	1.40048
μ [Debye]			4.85078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.405822	Eh
Final Single Point Energy	-1357.42701959
CPCM Dielectric	-0.02676715	Eh
Nuclear Repulsion	2046.10784048	Eh
Dispersion correction	-0.021197585	Eh

Report data

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