pyributicarb_CONF96_water

Title:	pyributicarb_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299663
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF96_water
S	2.907799	-1.415866	0.413198
O	0.679481	-0.224334	-0.353940
O	-0.845935	3.965379	0.327976
N	2.512556	0.954954	-0.719246
N	0.829863	2.501676	-0.219420
C	-3.009430	-3.368954	0.148759
C	-1.962481	-2.464208	0.788865
C	-2.319267	-4.453634	-0.685653
C	-3.903918	-2.517824	-0.761263
C	-3.894809	-4.052726	1.188493
C	-1.044146	-1.797979	-0.028408
C	-1.891578	-2.241283	2.160609
C	-0.117101	-0.934898	0.518824
C	-0.948461	-1.370474	2.697871
C	-0.054535	-0.699301	1.884454
C	2.010964	-0.178643	-0.208581
C	1.671803	2.026461	-1.127795
C	3.951498	1.098536	-0.889652
C	1.792386	2.543773	-2.401171
C	0.978116	3.625201	-2.730826
C	0.041947	3.498242	-0.556269
C	0.082213	4.118410	-1.809824
C	-1.057661	3.228601	1.525802
H	-3.064758	-5.104609	-1.146739
H	-1.713703	-4.033593	-1.489637
H	-1.669792	-5.076888	-0.068392
H	-3.337080	-2.039445	-1.561243
H	-4.670749	-3.139582	-1.228024
H	-4.410242	-1.733733	-0.195354
H	-4.623282	-4.689489	0.684241
H	-3.320198	-4.687705	1.865275
H	-4.454015	-3.334950	1.791011
H	-1.058388	-1.934513	-1.103033
H	-2.576220	-2.736180	2.834764
H	-0.919792	-1.207150	3.767203
H	0.662506	-0.002978	2.299500
H	4.167314	2.110539	-1.217035
H	4.335419	0.396478	-1.628120
H	4.461792	0.925613	0.055526
H	2.486052	2.124660	-3.116487
H	1.038486	4.064971	-3.717259
H	-0.574816	4.945190	-2.040881
H	-0.173464	3.215123	2.163541
H	-1.362009	2.200823	1.319464
H	-1.862782	3.738539	2.048497

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	1.649740
O2	C13	1.378826
O2	C16	1.340173
O3	C23	1.422131
O3	C21	1.337326
N4	C18	1.456093
N4	C17	1.421937
N4	C16	1.340677
N5	C17	1.326589
N5	C21	1.314315
C6	C9	1.533842
C6	C8	1.532677
C6	C10	1.527248
C6	C7	1.524599
C7	C11	1.398262
C7	C12	1.391547
C8	H24	1.091845
C8	H26	1.091455
C8	H25	1.090657
C9	H28	1.092007
C9	H29	1.091520
C9	H27	1.090926
C10	H31	1.091517
C10	H32	1.091303
C10	H30	1.091059
C11	C13	1.379777
C11	H33	1.083357
C12	C14	1.391556
C12	H34	1.080806
C13	C15	1.387215
C14	C15	1.382470
C14	H35	1.082113
C15	H36	1.082255
C17	C19	1.379724
C18	H38	1.088860
C18	H39	1.087963
C18	H37	1.085314
C19	C20	1.393268
C19	H40	1.080974
C20	C22	1.376278
C20	H41	1.081708
C21	C22	1.399153
C22	H42	1.081036
C23	H44	1.091573
C23	H43	1.090274
C23	H45	1.086953

Solvation input


CPCM Dielectric	-0.02784684Eh
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	-1357.40380911	Eh
Nuclear Repulsion	2086.76420797	Eh
Electronic Energy	-3444.16801708	Eh
One Electron Energy	-6001.62226391	Eh
Two Electron Energy	2557.45424683	Eh
Potential Energy	-2709.88728181	Eh
Kinetic Energy	1352.48347271	Eh
Virial Ratio	2.00363800
Dispersion correction	-0.022273749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.20563	20.41534	-0.79030
y	-14.85809	16.45003	1.59194
z	0.49403	-1.59642	-1.10239
μ [Debye]			5.31601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40380911	Eh
CPCM Dielectric	-0.02784684	Eh
Nuclear Repulsion	2086.76420797	Eh
Dispersion correction	-0.022273749	Eh

Report data

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