pyributicarb_CONF115_water

Title:	pyributicarb_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378928
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_CONF115_water
S	2.692987	-1.428598	0.900114
O	0.970634	-0.367345	-0.798353
O	-1.479543	3.431529	-0.288132
N	2.480180	1.050817	-0.027438
N	0.498493	2.279636	-0.184707
C	-2.875282	-2.435181	1.489262
C	-1.762155	-2.451559	0.448365
C	-2.911679	-1.127521	2.278998
C	-2.651509	-3.589584	2.473113
C	-4.228689	-2.615562	0.792338
C	-0.858859	-1.403646	0.310506
C	-1.616879	-3.550748	-0.403920
C	0.139113	-1.463843	-0.649275
C	-0.617150	-3.593121	-1.361559
C	0.280338	-2.541231	-1.496933
C	2.018529	-0.207684	0.019342
C	1.734510	2.098354	-0.632828
C	3.752730	1.381627	0.598575
C	2.322470	2.896093	-1.592271
C	1.563283	3.948531	-2.099532
C	-0.218997	3.253201	-0.698649
C	0.272238	4.140790	-1.662315
C	-2.046280	2.465310	0.588901
H	-1.991740	-0.959288	2.841868
H	-3.077065	-0.259490	1.636617
H	-3.730306	-1.159174	2.999642
H	-1.694527	-3.489066	2.988369
H	-3.438188	-3.599570	3.230419
H	-2.663234	-4.559738	1.974410
H	-5.035357	-2.604475	1.528091
H	-4.418318	-1.811656	0.078769
H	-4.292554	-3.562004	0.254209
H	-0.916314	-0.526414	0.941126
H	-2.296872	-4.389536	-0.325096
H	-0.530257	-4.454976	-2.009888
H	1.064971	-2.563323	-2.241633
H	3.901252	2.455443	0.545326
H	4.580874	0.884887	0.096263
H	3.749491	1.084830	1.645009
H	3.330847	2.713203	-1.935927
H	1.984999	4.604554	-2.848976
H	-0.345338	4.940758	-2.046231
H	-2.075079	1.476510	0.128900
H	-3.063956	2.797438	0.778333
H	-1.511105	2.403862	1.536527

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	1.649631
O2	C13	1.384182
O2	C16	1.338731
O3	C23	1.422658
O3	C21	1.337648
N4	C18	1.456266
N4	C16	1.341318
N4	C17	1.421216
N5	C17	1.327183
N5	C21	1.314061
C6	C9	1.533194
C6	C10	1.532955
C6	C7	1.524069
C6	C8	1.528065
C7	C11	1.390349
C7	C12	1.398467
C8	H24	1.091519
C8	H25	1.092467
C8	H26	1.091091
C9	H29	1.090890
C9	H27	1.091516
C9	H28	1.092005
C10	H31	1.091515
C10	H32	1.090603
C10	H30	1.091865
C11	C13	1.385912
C11	H33	1.081905
C12	H34	1.082668
C12	C14	1.385036
C13	C15	1.378127
C14	C15	1.389346
C14	H35	1.081977
C15	H36	1.081996
C17	C19	1.379353
C18	H37	1.085346
C18	H39	1.087715
C18	H38	1.088527
C19	C20	1.393307
C19	H40	1.080913
C20	H41	1.081608
C20	C22	1.376561
C21	C22	1.399206
C22	H42	1.081083
C23	H45	1.090038
C23	H44	1.087133
C23	H43	1.090943

Solvation input


CPCM Dielectric	-0.02843527Eh
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	-1357.40485128	Eh
Nuclear Repulsion	2109.37095555	Eh
Electronic Energy	-3466.77580684	Eh
One Electron Energy	-6046.83376922	Eh
Two Electron Energy	2580.05796239	Eh
Potential Energy	-2709.89610140	Eh
Kinetic Energy	1352.49125012	Eh
Virial Ratio	2.00363300
Dispersion correction	-0.023243941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.44367	20.89596	-0.54771
y	-8.66891	10.31884	1.64993
z	10.94845	-11.70410	-0.75565
μ [Debye]			4.81820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40485128	Eh
Final Single Point Energy	-1357.42809523
CPCM Dielectric	-0.02843527	Eh
Nuclear Repulsion	2109.37095555	Eh
Dispersion correction	-0.023243941	Eh

Report data

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