pyributicarb_CONF63_water

Title:	pyributicarb_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434419
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_CONF63_water
S	-2.732963	1.495574	-0.884873
O	-1.128194	0.431766	0.923204
O	1.508015	-3.247706	0.346561
N	-2.522298	-1.004509	-0.017238
N	-0.507440	-2.169190	0.186073
C	2.646174	2.380116	-1.597849
C	1.668008	2.374084	-0.428380
C	2.500746	3.700185	-2.364794
C	2.395035	1.227959	-2.569397
C	4.077499	2.254652	-1.062569
C	0.669304	1.416428	-0.305023
C	1.761497	3.351080	0.569203
C	-0.199971	1.444796	0.776389
C	0.890444	3.363697	1.644871
C	-0.110469	2.405296	1.760946
C	-2.097859	0.266160	0.010577
C	-1.767590	-2.048419	0.585365
C	-3.718041	-1.354710	-0.769712
C	-2.363539	-2.895028	1.495913
C	-1.583815	-3.927838	2.012637
C	0.226654	-3.126767	0.707593
C	-0.268207	-4.055601	1.629690
C	2.063072	-2.265581	-0.519012
H	3.194786	3.728352	-3.207349
H	1.490802	3.817045	-2.762131
H	2.714273	4.565067	-1.735387
H	1.399433	1.272348	-3.014689
H	3.117981	1.275047	-3.385054
H	2.509011	0.252431	-2.091498
H	4.791113	2.260376	-1.888438
H	4.341482	3.076624	-0.396683
H	4.213221	1.321880	-0.512657
H	0.556549	0.632000	-1.041284
H	2.528491	4.113185	0.510720
H	0.985447	4.128580	2.404362
H	-0.795467	2.406540	2.598677
H	-3.584310	-1.139512	-1.828951
H	-4.581723	-0.800438	-0.407720
H	-3.907418	-2.417351	-0.654527
H	-3.392443	-2.760073	1.797864
H	-2.008824	-4.618911	2.727741
H	0.366406	-4.838190	2.021918
H	2.016997	-1.268645	-0.079023
H	1.570942	-2.252123	-1.491358
H	3.105194	-2.544382	-0.653795

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	1.648225
O2	C16	1.341851
O2	C13	1.381804
O3	C23	1.421926
O3	C21	1.336733
N4	C16	1.339971
N4	C17	1.422133
N4	C18	1.455561
N5	C17	1.327403
N5	C21	1.314470
C6	C7	1.524632
C6	C8	1.533602
C6	C10	1.533283
C6	C9	1.527888
C7	C12	1.399440
C7	C11	1.389148
C8	H25	1.091568
C8	H26	1.090765
C8	H24	1.091963
C9	H28	1.090947
C9	H29	1.092260
C9	H27	1.091549
C10	H30	1.091484
C10	H32	1.091278
C10	H31	1.090289
C11	H33	1.081721
C11	C13	1.387766
C12	C14	1.384180
C12	H34	1.082822
C13	C15	1.378377
C14	H35	1.082080
C14	C15	1.390623
C15	H36	1.082135
C17	C19	1.378767
C18	H37	1.089120
C18	H39	1.085512
C18	H38	1.088211
C19	C20	1.393438
C19	H40	1.080755
C20	C22	1.376153
C20	H41	1.081475
C21	C22	1.399244
C22	H42	1.081213
C23	H45	1.087159
C23	H43	1.090685
C23	H44	1.089876

Solvation input


CPCM Dielectric	-0.02816699Eh
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	-1357.40495537	Eh
Nuclear Repulsion	2122.89878138	Eh
Electronic Energy	-3480.30373675	Eh
One Electron Energy	-6073.85528535	Eh
Two Electron Energy	2593.55154860	Eh
Potential Energy	-2709.89273531	Eh
Kinetic Energy	1352.48777994	Eh
Virial Ratio	2.00363565
Dispersion correction	-0.023750886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77690	-20.19266	0.58424
y	8.04449	-9.88452	-1.84003
z	-12.23793	12.83900	0.60106
μ [Debye]			5.13941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40495537	Eh
Final Single Point Energy	-1357.42870625
CPCM Dielectric	-0.02816699	Eh
Nuclear Repulsion	2122.89878138	Eh
Dispersion correction	-0.023750886	Eh

Report data

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