pyributicarb_CONF72_gas

Title:	pyributicarb_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434479
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_CONF72_gas
S	-2.432491	1.279316	-0.097499
O	-0.122967	0.017806	-0.298869
O	-0.823603	-5.617999	-0.099997
N	-1.738518	-1.172986	0.638464
N	-1.209226	-3.397118	0.276039
C	2.132315	4.310087	0.407839
C	1.586766	3.247905	-0.541001
C	2.778381	5.475970	-0.339734
C	3.192824	3.681086	1.320602
C	0.982442	4.863632	1.259016
C	0.948982	2.125540	-0.014654
C	1.687802	3.343037	-1.925180
C	0.434636	1.153982	-0.847699
C	1.170032	2.356614	-2.753759
C	0.532564	1.250344	-2.222973
C	-1.403645	0.016054	0.091742
C	-0.820040	-2.241111	0.794251
C	-3.132647	-1.419355	0.970605
C	0.361977	-2.090454	1.496030
C	1.179214	-3.209083	1.616458
C	-0.436062	-4.451164	0.412019
C	0.795377	-4.414325	1.072869
C	-2.062106	-5.662292	-0.782746
H	3.627853	5.155496	-0.945143
H	2.068865	5.988057	-0.991735
H	3.150115	6.211668	0.374864
H	4.024161	3.280749	0.738790
H	3.593956	4.426159	2.010710
H	2.786948	2.866074	1.920830
H	1.348235	5.633443	1.941798
H	0.208849	5.308642	0.632244
H	0.506594	4.090423	1.862682
H	0.839913	2.003515	1.055797
H	2.174734	4.193556	-2.380221
H	1.262097	2.457650	-3.826903
H	0.119904	0.477773	-2.857199
H	-3.762668	-1.369901	0.084070
H	-3.483866	-0.671810	1.678958
H	-3.216063	-2.407142	1.411778
H	0.639282	-1.146984	1.940037
H	2.115360	-3.133140	2.153453
H	1.403888	-5.303297	1.154498
H	-2.088285	-4.972858	-1.628197
H	-2.899343	-5.425959	-0.123615
H	-2.165077	-6.682810	-1.144174

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	1.640173
O2	C16	1.338924
O2	C13	1.379504
O3	C23	1.414920
O3	C21	1.331860
N4	C16	1.350874
N4	C17	1.417308
N4	C18	1.454170
N5	C17	1.325278
N5	C21	1.314263
C6	C9	1.534098
C6	C10	1.533989
C6	C8	1.528251
C6	C7	1.525173
C7	C12	1.391118
C7	C11	1.394099
C8	H26	1.090912
C8	H24	1.091250
C8	H25	1.091216
C9	H28	1.091920
C9	H29	1.090529
C9	H27	1.090824
C10	H30	1.092064
C10	H31	1.090561
C10	H32	1.090273
C11	H33	1.082890
C11	C13	1.379290
C12	H34	1.080531
C12	C14	1.388402
C13	C15	1.382119
C14	H35	1.081814
C14	C15	1.382726
C15	H36	1.081387
C17	C19	1.382879
C18	H37	1.088722
C18	H39	1.085041
C18	H38	1.088091
C19	H40	1.078970
C19	C20	1.390579
C20	C22	1.376745
C20	H41	1.081897
C21	C22	1.398042
C22	H42	1.080380
C23	H43	1.091234
C23	H44	1.091454
C23	H45	1.087516

Total SCF energy

	Value	Units
Total Energy	-1357.39680555	Eh
Nuclear Repulsion	2048.90477730	Eh
Electronic Energy	-3406.30158285	Eh
One Electron Energy	-5924.88156122	Eh
Two Electron Energy	2518.57997837	Eh
Potential Energy	-2709.94519402	Eh
Kinetic Energy	1352.54838847	Eh
Virial Ratio	2.00358465
Dispersion correction	-0.021377400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.71361	-10.95785	0.75576
y	18.99478	-19.75630	-0.76153
z	4.21664	-3.85895	0.35769
μ [Debye]			2.87463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39680555	Eh
Final Single Point Energy	-1357.41818295
Nuclear Repulsion	2048.9047773	Eh
Dispersion correction	-0.021377400	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License