pyributicarb_CONF100_water

Title:	pyributicarb_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434447
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	-2.779080	1.454374	-0.350405
O	-0.578564	0.155851	0.321563
O	0.722048	-4.104262	-0.448066
N	-2.447423	-0.944798	0.740932
N	-0.865521	-2.569233	0.165976
C	3.030331	3.411815	-0.092523
C	2.013744	2.489412	-0.755780
C	3.931819	2.580365	0.828661
C	2.296010	4.472380	0.735830
C	3.915416	4.124382	-1.112964
C	1.117852	1.773315	0.044284
C	1.939023	2.310030	-2.133650
C	0.207725	0.908411	-0.526997
C	1.015400	1.433176	-2.694603
C	0.143240	0.714078	-1.898578
C	-1.915013	0.174484	0.228983
C	-1.635243	-2.050316	1.114601
C	-3.883532	-1.031132	0.962873
C	-1.707239	-2.549766	2.398128
C	-0.917623	-3.658090	2.698078
C	-0.098063	-3.590979	0.474119
C	-0.091189	-4.193466	1.737171
C	0.774058	-3.490144	-1.728525
H	3.366187	2.084349	1.618607
H	4.468298	1.811986	0.268837
H	4.674141	3.220753	1.309513
H	1.687955	4.028972	1.525378
H	3.014197	5.141388	1.214212
H	1.640166	5.080469	0.110277
H	4.494902	3.423590	-1.716438
H	3.338124	4.756827	-1.789820
H	4.625447	4.768736	-0.592273
H	1.131990	1.877518	1.122544
H	2.606153	2.844735	-2.794946
H	0.984438	1.305136	-3.768628
H	-0.563242	0.016948	-2.330145
H	-4.211722	-0.316850	1.716524
H	-4.127279	-2.035005	1.296213
H	-4.421819	-0.834716	0.037904
H	-2.346264	-2.096088	3.142608
H	-0.942456	-4.086424	3.690891
H	0.544588	-5.043852	1.940705
H	1.527076	-4.037775	-2.289438
H	1.069328	-2.441581	-1.667448
H	-0.179253	-3.559436	-2.253162

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	1.649370
O2	C16	1.339781
O2	C13	1.380091
O3	C23	1.421063
O3	C21	1.336588
N4	C16	1.341024
N4	C18	1.455720
N4	C17	1.421772
N5	C17	1.327266
N5	C21	1.314499
C6	C10	1.527229
C6	C9	1.533034
C6	C7	1.524528
C6	C8	1.533809
C7	C11	1.398399
C7	C12	1.391505
C8	H24	1.090865
C8	H25	1.091613
C8	H26	1.091951
C9	H29	1.091430
C9	H28	1.091885
C9	H27	1.090746
C10	H32	1.091080
C10	H30	1.091373
C10	H31	1.091507
C11	H33	1.083376
C11	C13	1.379403
C12	H34	1.080872
C12	C14	1.391625
C13	C15	1.386780
C14	H35	1.082073
C14	C15	1.382541
C15	H36	1.082293
C17	C19	1.379157
C18	H38	1.085490
C18	H37	1.088989
C18	H39	1.088072
C19	H40	1.080938
C19	C20	1.393501
C20	C22	1.375850
C20	H41	1.081556
C21	C22	1.399406
C22	H42	1.081108
C23	H44	1.091054
C23	H43	1.086995
C23	H45	1.090343

Solvation input


CPCM Dielectric	-0.02799968Eh
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	-1357.40452153	Eh
Nuclear Repulsion	2081.59948420	Eh
Electronic Energy	-3439.00400573	Eh
One Electron Energy	-5991.36652966	Eh
Two Electron Energy	2552.36252393	Eh
Potential Energy	-2709.89040028	Eh
Kinetic Energy	1352.48587876	Eh
Virial Ratio	2.00363674
Dispersion correction	-0.022016414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.36753	-19.66931	0.69822
y	15.04059	-16.65297	-1.61238
z	-0.34368	1.38704	1.04336
μ [Debye]			5.19416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40452153	Eh
Final Single Point Energy	-1357.42653794
CPCM Dielectric	-0.02799968	Eh
Nuclear Repulsion	2081.5994842	Eh
Dispersion correction	-0.022016414	Eh

Report data

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