pyributicarb_CONF129_gas

Title:	pyributicarb_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434497
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_CONF129_gas
S	-1.111769	0.096849	-2.485145
O	-0.301059	-0.062514	0.040350
O	0.339282	-4.316849	2.093187
N	-2.060297	-1.282570	-0.429091
N	-0.867991	-2.802355	0.882340
C	1.764096	4.201587	-1.261949
C	1.899225	2.758301	-0.790176
C	0.899892	4.990365	-0.269780
C	1.097690	4.205887	-2.644848
C	3.117244	4.903143	-1.376687
C	0.744955	2.000509	-0.598827
C	3.126834	2.143925	-0.560655
C	0.831468	0.678156	-0.214209
C	3.201029	0.816502	-0.160784
C	2.051746	0.066210	0.009527
C	-1.145777	-0.428820	-0.931071
C	-1.846767	-1.911298	0.829013
C	-3.112007	-1.806546	-1.279259
C	-2.664635	-1.612453	1.897664
C	-2.434111	-2.295578	3.090224
C	-0.648686	-3.428549	2.016009
C	-1.415675	-3.216204	3.168618
C	1.124689	-4.531180	0.935436
H	0.796816	6.027582	-0.595296
H	-0.104871	4.577981	-0.179181
H	1.346557	4.994026	0.725430
H	0.114008	3.736214	-2.628235
H	0.972025	5.228584	-3.006830
H	1.703062	3.662872	-3.371731
H	2.972691	5.931391	-1.711201
H	3.640680	4.943450	-0.419929
H	3.770686	4.417240	-2.102812
H	-0.232153	2.434481	-0.762088
H	4.047329	2.695324	-0.689658
H	4.167736	0.362377	0.013895
H	2.090294	-0.970745	0.315800
H	-3.825369	-2.341292	-0.656695
H	-2.712940	-2.487871	-2.031849
H	-3.620843	-0.994386	-1.793560
H	-3.442686	-0.868259	1.808568
H	-3.048281	-2.094282	3.957712
H	-1.202333	-3.761057	4.077095
H	1.865611	-5.276352	1.213226
H	1.629940	-3.619555	0.611746
H	0.529046	-4.902448	0.100326

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	1.640924
O2	C16	1.338427
O2	C13	1.376957
O3	C21	1.330832
O3	C23	1.415341
N4	C18	1.450321
N4	C16	1.348043
N4	C17	1.422575
N5	C21	1.313552
N5	C17	1.324700
C6	C8	1.534086
C6	C9	1.535098
C6	C10	1.528514
C6	C7	1.524436
C7	C11	1.393988
C7	C12	1.391820
C8	H26	1.090856
C8	H24	1.091973
C8	H25	1.089870
C9	H29	1.090733
C9	H28	1.092123
C9	H27	1.090183
C10	H30	1.090912
C10	H32	1.091030
C10	H31	1.091328
C11	C13	1.379867
C11	H33	1.081539
C12	H34	1.080738
C12	C14	1.388328
C13	C15	1.383334
C14	C15	1.383038
C14	H35	1.082250
C15	H36	1.081926
C17	C19	1.378489
C18	H39	1.087669
C18	H37	1.087393
C18	H38	1.090802
C19	H40	1.080336
C19	C20	1.393557
C20	C22	1.375104
C20	H41	1.081786
C21	C22	1.400668
C22	H42	1.080606
C23	H43	1.086929
C23	H44	1.091382
C23	H45	1.090889

Total SCF energy

	Value	Units
Total Energy	-1357.39424785	Eh
Nuclear Repulsion	2074.98204652	Eh
Electronic Energy	-3432.37629437	Eh
One Electron Energy	-5977.20328982	Eh
Two Electron Energy	2544.82699545	Eh
Potential Energy	-2709.94715660	Eh
Kinetic Energy	1352.55290875	Eh
Virial Ratio	2.00357941
Dispersion correction	-0.021977048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84867	-10.13227	-0.28361
y	21.00256	-21.45595	-0.45340
z	-5.07552	6.23754	1.16202
μ [Debye]			3.25141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39424785	Eh
Final Single Point Energy	-1357.4162249
Nuclear Repulsion	2074.98204652	Eh
Dispersion correction	-0.021977048	Eh

Report data

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