pyributicarb_CONF35_gas

Title:	pyributicarb_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378966
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_CONF35_gas
S	2.564053	-1.471265	1.021315
O	1.097150	-0.409822	-0.903237
O	-1.466206	3.289130	-0.408969
N	2.514658	0.993368	0.040959
N	0.524259	2.186497	-0.205924
C	-2.639692	-2.370314	1.596523
C	-1.743735	-2.348441	0.362764
C	-3.297995	-0.997653	1.784017
C	-1.782017	-2.701940	2.824732
C	-3.748340	-3.416273	1.485963
C	-0.719814	-1.407892	0.284844
C	-1.885373	-3.243264	-0.694622
C	0.134398	-1.384326	-0.801379
C	-1.028842	-3.202920	-1.785512
C	-0.003252	-2.275816	-1.848430
C	2.028706	-0.266769	0.047473
C	1.793218	2.052716	-0.565106
C	3.671127	1.310843	0.859955
C	2.424822	2.905449	-1.449562
C	1.675095	3.955525	-1.973393
C	-0.182346	3.160006	-0.733579
C	0.351678	4.097409	-1.626943
C	-2.040931	2.298489	0.423581
H	-2.563298	-0.208178	1.947572
H	-3.894851	-0.724265	0.912278
H	-3.958985	-1.007140	2.652958
H	-1.309656	-3.679207	2.719181
H	-0.986262	-1.972427	2.978300
H	-2.395417	-2.719552	3.728127
H	-4.368230	-3.394798	2.383499
H	-4.403477	-3.229769	0.633187
H	-3.349347	-4.427682	1.394792
H	-0.570297	-0.685733	1.077895
H	-2.668437	-3.987732	-0.681114
H	-1.159143	-3.910479	-2.593573
H	0.676494	-2.240573	-2.688794
H	3.440371	1.194753	1.919280
H	3.962292	2.340452	0.671331
H	4.502496	0.649967	0.623176
H	3.455067	2.750281	-1.736490
H	2.129165	4.648440	-2.669142
H	-0.265215	4.890907	-2.023513
H	-1.975066	1.305074	-0.023691
H	-3.086294	2.575334	0.536359
H	-1.567183	2.266320	1.406364

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	1.638834
O2	C16	1.338697
O2	C13	1.373654
O3	C23	1.415916
O3	C21	1.330542
N4	C18	1.452228
N4	C16	1.350606
N4	C17	1.417748
N5	C17	1.325581
N5	C21	1.313556
C6	C8	1.533856
C6	C7	1.524919
C6	C10	1.528187
C6	C9	1.534301
C7	C12	1.392420
C7	C11	1.392522
C8	H25	1.091287
C8	H24	1.090780
C8	H26	1.091813
C9	H28	1.090412
C9	H29	1.092105
C9	H27	1.090558
C10	H32	1.091080
C10	H30	1.091007
C10	H31	1.091428
C11	H33	1.082958
C11	C13	1.382069
C12	C14	1.387557
C12	H34	1.080557
C13	C15	1.382034
C14	H35	1.081934
C14	C15	1.383949
C15	H36	1.081438
C17	C19	1.381427
C18	H38	1.086486
C18	H37	1.090364
C18	H39	1.088116
C19	C20	1.392533
C19	H40	1.080652
C20	H41	1.081840
C20	C22	1.375351
C21	C22	1.400716
C22	H42	1.080492
C23	H43	1.091450
C23	H44	1.087265
C23	H45	1.091483

Total SCF energy

	Value	Units
Total Energy	-1357.39430157	Eh
Nuclear Repulsion	2129.73884443	Eh
Electronic Energy	-3487.13314601	Eh
One Electron Energy	-6086.54015591	Eh
Two Electron Energy	2599.40700990	Eh
Potential Energy	-2709.94489742	Eh
Kinetic Energy	1352.55059584	Eh
Virial Ratio	2.00358116
Dispersion correction	-0.023967282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.05664	19.69749	-0.35915
y	-8.10515	9.26089	1.15575
z	12.24226	-12.66400	-0.42174
μ [Debye]			3.25768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39430157	Eh
Final Single Point Energy	-1357.41826885
Nuclear Repulsion	2129.73884443	Eh
Dispersion correction	-0.023967282	Eh

Report data

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