pyributicarb_CONF62_gas

Title:	pyributicarb_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434481
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_CONF62_gas
S	-2.594184	1.522815	-0.962822
O	-1.100636	0.435733	0.927487
O	1.449146	-3.259833	0.332206
N	-2.536232	-0.952404	-0.009683
N	-0.543279	-2.151434	0.182242
C	2.592686	2.425765	-1.613593
C	1.724579	2.383032	-0.360710
C	1.708938	2.779182	-2.817118
C	3.244435	1.055427	-1.837914
C	3.704627	3.468739	-1.509274
C	0.695902	1.447866	-0.281202
C	1.897721	3.251275	0.713970
C	-0.133198	1.405013	0.823754
C	1.066814	3.190895	1.823728
C	0.035872	2.269982	1.888525
C	-2.046976	0.306471	-0.010448
C	-1.804397	-2.019651	0.569654
C	-3.706633	-1.258470	-0.812981
C	-2.418458	-2.880444	1.458512
C	-1.659398	-3.936923	1.955691
C	0.172642	-3.131313	0.684789
C	-0.343942	-4.076977	1.579869
C	2.009795	-2.262654	-0.501979
H	0.909965	2.052469	-2.967073
H	1.239109	3.754415	-2.684480
H	2.303156	2.812757	-3.732809
H	2.504448	0.269811	-1.996581
H	3.885253	1.077609	-2.721663
H	3.860719	0.767362	-0.984549
H	4.303026	3.463719	-2.421512
H	3.308762	4.478412	-1.389416
H	4.379841	3.265686	-0.676118
H	0.523258	0.745694	-1.087362
H	2.685957	3.990264	0.699677
H	1.221885	3.877696	2.645253
H	-0.624329	2.219071	2.743586
H	-4.000933	-2.287542	-0.625930
H	-3.491690	-1.137238	-1.875141
H	-4.530197	-0.594139	-0.559221
H	-3.442328	-2.727058	1.768420
H	-2.099929	-4.636160	2.653827
H	0.280558	-4.874686	1.955566
H	1.959282	-1.273876	-0.042205
H	1.514317	-2.216964	-1.473541
H	3.051069	-2.543205	-0.641361

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	1.638885
O2	C13	1.373390
O2	C16	1.338652
O3	C23	1.415824
O3	C21	1.330524
N4	C16	1.350607
N4	C17	1.417826
N4	C18	1.452172
N5	C17	1.325848
N5	C21	1.313491
C6	C8	1.534401
C6	C9	1.533924
C6	C7	1.524845
C6	C10	1.528100
C7	C12	1.392394
C7	C11	1.392492
C8	H24	1.090393
C8	H25	1.090601
C8	H26	1.092114
C9	H29	1.091338
C9	H28	1.091857
C9	H27	1.090848
C10	H32	1.091464
C10	H31	1.091107
C10	H30	1.091002
C11	H33	1.082934
C11	C13	1.382089
C12	H34	1.080567
C12	C14	1.387665
C13	C15	1.382206
C14	H35	1.081964
C14	C15	1.383879
C15	H36	1.081474
C17	C19	1.381341
C18	H38	1.090450
C18	H37	1.086549
C18	H39	1.088112
C19	C20	1.392662
C19	H40	1.080685
C20	C22	1.375239
C20	H41	1.081847
C21	C22	1.400824
C22	H42	1.080504
C23	H43	1.091616
C23	H45	1.087377
C23	H44	1.091567

Total SCF energy

	Value	Units
Total Energy	-1357.39431357	Eh
Nuclear Repulsion	2130.00014132	Eh
Electronic Energy	-3487.39445489	Eh
One Electron Energy	-6087.06260816	Eh
Two Electron Energy	2599.66815327	Eh
Potential Energy	-2709.94261200	Eh
Kinetic Energy	1352.54829843	Eh
Virial Ratio	2.00358288
Dispersion correction	-0.023967621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82538	-19.45985	0.36553
y	8.24644	-9.41191	-1.16547
z	-12.48856	12.89281	0.40426
μ [Debye]			3.27030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39431357	Eh
Final Single Point Energy	-1357.41828119
Nuclear Repulsion	2130.00014132	Eh
Dispersion correction	-0.023967621	Eh

Report data

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