pyributicarb_CONF26_gas

Title:	pyributicarb_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434489
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_CONF26_gas
S	-2.346858	1.285094	1.361958
O	-0.527619	0.240018	-0.239033
O	0.136474	-5.342852	0.952458
N	-1.905517	-1.238405	0.673205
N	-0.839100	-3.287097	0.747228
C	2.977712	3.689115	-0.214965
C	1.615096	3.160370	-0.649907
C	3.705785	2.720751	0.716369
C	2.788570	5.017915	0.528162
C	3.854200	3.911152	-1.454384
C	1.110605	1.941464	-0.207930
C	0.825493	3.910639	-1.521010
C	-0.129094	1.499107	-0.634580
C	-0.413846	3.458223	-1.940134
C	-0.907097	2.240463	-1.501348
C	-1.581372	0.070425	0.569048
C	-1.222024	-2.271810	-0.014266
C	-2.917865	-1.626096	1.643767
C	-1.033845	-2.248942	-1.385303
C	-0.379577	-3.334306	-1.956766
C	-0.238562	-4.315657	0.191554
C	0.034101	-4.391271	-1.176904
C	-0.147779	-5.280902	2.336819
H	4.674100	3.137436	0.996918
H	3.151040	2.543319	1.639204
H	3.893845	1.756462	0.241048
H	3.752149	5.416154	0.852412
H	2.315555	5.775063	-0.097879
H	2.163879	4.885836	1.412439
H	3.419904	4.638767	-2.140392
H	4.838519	4.284018	-1.164393
H	3.997210	2.981578	-2.006944
H	1.671100	1.313321	0.470211
H	1.179880	4.866199	-1.886286
H	-1.005473	4.060742	-2.616452
H	-1.877198	1.884274	-1.820320
H	-3.841601	-1.085731	1.448456
H	-2.598573	-1.398682	2.659653
H	-3.094169	-2.692942	1.557669
H	-1.386458	-1.431357	-1.994399
H	-0.208829	-3.353277	-3.024940
H	0.537046	-5.252442	-1.592540
H	-1.219945	-5.217935	2.530941
H	0.335980	-4.428532	2.816029
H	0.240411	-6.203627	2.760701

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	1.640151
O2	C16	1.338713
O2	C13	1.378617
O3	C21	1.332200
O3	C23	1.414600
N4	C16	1.352388
N4	C18	1.455041
N4	C17	1.416935
N5	C21	1.314289
N5	C17	1.325636
C6	C7	1.524949
C6	C9	1.534184
C6	C10	1.534174
C6	C8	1.528137
C7	C12	1.394703
C7	C11	1.391254
C8	H24	1.090857
C8	H25	1.091260
C8	H26	1.091398
C9	H27	1.091887
C9	H28	1.090387
C9	H29	1.090701
C10	H30	1.090249
C10	H31	1.091791
C10	H32	1.090817
C11	H33	1.081015
C11	C13	1.383678
C12	H34	1.082641
C12	C14	1.384307
C13	C15	1.380646
C14	C15	1.385196
C14	H35	1.081877
C15	H36	1.081531
C17	C19	1.384080
C18	H38	1.088893
C18	H39	1.084738
C18	H37	1.087855
C19	C20	1.390198
C19	H40	1.078786
C20	C22	1.377131
C20	H41	1.081901
C21	C22	1.397405
C22	H42	1.080427
C23	H43	1.091416
C23	H44	1.090963
C23	H45	1.087101

Total SCF energy

	Value	Units
Total Energy	-1357.39672383	Eh
Nuclear Repulsion	2042.13179191	Eh
Electronic Energy	-3399.52851574	Eh
One Electron Energy	-5911.30937286	Eh
Two Electron Energy	2511.78085712	Eh
Potential Energy	-2709.93780413	Eh
Kinetic Energy	1352.54108031	Eh
Virial Ratio	2.00359002
Dispersion correction	-0.021071795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.90734	-19.35415	0.55319
y	14.65489	-15.47456	-0.81966
z	1.21262	-1.81330	-0.60068
μ [Debye]			2.94090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39672383	Eh
Final Single Point Energy	-1357.41779562
Nuclear Repulsion	2042.13179191	Eh
Dispersion correction	-0.021071795	Eh

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