pyributicarb_CONF100_water

Title:	pyributicarb_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378934
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_CONF100_water
S	2.780442	-1.472374	0.346495
O	0.588875	-0.198749	-0.388494
O	-0.676595	4.078215	0.286665
N	2.465517	0.874533	-0.856619
N	0.893351	2.517488	-0.308812
C	-2.970631	-3.459277	0.334250
C	-1.975513	-2.454708	0.904379
C	-3.862993	-4.064268	1.416016
C	-2.213460	-4.597115	-0.360294
C	-3.865554	-2.745494	-0.686461
C	-1.080664	-1.815060	0.041001
C	-1.921318	-2.125523	2.255366
C	-0.194196	-0.875665	0.524732
C	-1.018075	-1.178551	2.728580
C	-0.147756	-0.535380	1.868399
C	1.925107	-0.216397	-0.293273
C	1.669457	1.985979	-1.245285
C	3.901718	0.931112	-1.088395
C	1.764506	2.483146	-2.528778
C	0.998357	3.604925	-2.838345
C	0.146781	3.551511	-0.626308
C	0.169174	4.155744	-1.888094
C	-0.854873	3.390801	1.517574
H	-4.559373	-4.771101	0.962295
H	-3.287834	-4.609917	2.166271
H	-4.457900	-3.307551	1.930437
H	-1.569478	-5.130894	0.341022
H	-2.918656	-5.317765	-0.779446
H	-1.589873	-4.237536	-1.179857
H	-4.595884	-3.441534	-1.104187
H	-4.415240	-1.924396	-0.222455
H	-3.290961	-2.335232	-1.517968
H	-1.078444	-2.037261	-1.019220
H	-2.588969	-2.596287	2.963014
H	-1.001740	-0.934455	3.782599
H	0.541519	0.217028	2.229822
H	4.156107	1.908151	-1.486564
H	4.217560	0.165803	-1.795510
H	4.442422	0.787743	-0.154991
H	2.403584	2.017668	-3.265917
H	1.041846	4.030901	-3.831572
H	-0.450323	5.015922	-2.100410
H	-1.212709	2.371481	1.363632
H	-1.610423	3.951208	2.062821
H	0.060029	3.361203	2.109858

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	1.648751
O2	C16	1.339737
O2	C13	1.380361
O3	C23	1.421076
O3	C21	1.337492
N4	C17	1.421297
N4	C16	1.341466
N4	C18	1.455883
N5	C17	1.327337
N5	C21	1.314296
C6	C8	1.527266
C6	C10	1.533696
C6	C9	1.533093
C6	C7	1.524620
C7	C11	1.398330
C7	C12	1.391570
C8	H25	1.091523
C8	H26	1.091405
C8	H24	1.091064
C9	H28	1.091937
C9	H29	1.090798
C9	H27	1.091548
C10	H30	1.091947
C10	H31	1.091631
C10	H32	1.090814
C11	H33	1.083257
C11	C13	1.379233
C12	H34	1.080806
C12	C14	1.391595
C13	C15	1.386864
C14	H35	1.082038
C14	C15	1.382402
C15	H36	1.082518
C17	C19	1.379697
C18	H37	1.085291
C18	H38	1.088791
C18	H39	1.088190
C19	H40	1.080955
C19	C20	1.393271
C20	C22	1.376199
C20	H41	1.081595
C21	C22	1.399179
C22	H42	1.081092
C23	H45	1.090285
C23	H43	1.091219
C23	H44	1.087293

Solvation input


CPCM Dielectric	-0.02790293Eh
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	-1357.40417362	Eh
Nuclear Repulsion	2084.90890639	Eh
Electronic Energy	-3442.31308002	Eh
One Electron Energy	-5997.95892476	Eh
Two Electron Energy	2555.64584474	Eh
Potential Energy	-2709.88922787	Eh
Kinetic Energy	1352.48505425	Eh
Virial Ratio	2.00363710
Dispersion correction	-0.022312796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38136	19.66435	-0.71701
y	-15.52158	17.05717	1.53559
z	1.65572	-2.76391	-1.10819
μ [Debye]			5.14688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40417362	Eh
Final Single Point Energy	-1357.42648642
CPCM Dielectric	-0.02790293	Eh
Nuclear Repulsion	2084.90890639	Eh
Dispersion correction	-0.022312796	Eh

Report data

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