pyributicarb_CONF112_gas

Title:	pyributicarb_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378977
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_CONF112_gas
S	2.563941	-1.368573	0.367453
O	0.393502	0.119205	0.117753
O	-0.314869	3.401206	-3.040126
N	2.282715	1.256717	0.121530
N	0.964718	2.371584	-1.452861
C	-2.440178	-3.272962	2.206813
C	-1.793936	-2.689205	0.955732
C	-1.342567	-3.688238	3.196329
C	-3.292433	-4.503164	1.897404
C	-3.341290	-2.212270	2.852421
C	-0.970082	-1.569832	1.075227
C	-1.976343	-3.224125	-0.315077
C	-0.360994	-1.023669	-0.033535
C	-1.359030	-2.662900	-1.426303
C	-0.541494	-1.556345	-1.297860
C	1.726834	0.029013	0.180583
C	1.525160	2.396791	-0.252911
C	3.717486	1.398974	0.292234
C	1.440472	3.477229	0.603547
C	0.731998	4.592214	0.161971
C	0.275316	3.418136	-1.847291
C	0.132327	4.578711	-1.075832
C	-0.240122	2.206489	-3.795587
H	-0.722764	-2.845486	3.503185
H	-1.783808	-4.116068	4.098871
H	-0.681203	-4.436337	2.757562
H	-2.702927	-5.309200	1.457152
H	-3.730755	-4.889336	2.818821
H	-4.116034	-4.273460	1.219118
H	-3.815481	-2.609862	3.752093
H	-2.783081	-1.322194	3.144324
H	-4.130329	-1.896091	2.168587
H	-0.788748	-1.114527	2.040638
H	-2.605737	-4.090714	-0.459080
H	-1.516771	-3.100619	-2.403197
H	-0.047936	-1.113734	-2.152875
H	4.256285	0.883096	-0.502887
H	4.038702	0.977353	1.243281
H	3.967787	2.456207	0.261748
H	1.897889	3.448225	1.582295
H	0.640751	5.462935	0.798054
H	-0.433773	5.419796	-1.449997
H	-0.684155	1.363295	-3.262798
H	0.788495	1.947967	-4.051060
H	-0.803286	2.396317	-4.706078

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	1.639791
O2	C16	1.337855
O2	C13	1.377793
O3	C21	1.330962
O3	C23	1.415506
N4	C16	1.348980
N4	C18	1.451876
N4	C17	1.419107
N5	C21	1.313819
N5	C17	1.324617
C6	C9	1.528224
C6	C8	1.535039
C6	C10	1.534236
C6	C7	1.524337
C7	C11	1.394995
C7	C12	1.390815
C8	H24	1.090205
C8	H25	1.091931
C8	H26	1.090675
C9	H28	1.090992
C9	H29	1.091400
C9	H27	1.091345
C10	H31	1.090431
C10	H32	1.090954
C10	H30	1.091946
C11	H33	1.082683
C11	C13	1.377910
C12	H34	1.080671
C12	C14	1.389558
C13	C15	1.383778
C14	C15	1.381784
C14	H35	1.082036
C15	H36	1.081922
C17	C19	1.381318
C18	H38	1.088777
C18	H37	1.090253
C18	H39	1.086886
C19	C20	1.392881
C19	H40	1.080749
C20	H41	1.082166
C20	C22	1.375480
C21	C22	1.400903
C22	H42	1.080691
C23	H44	1.090941
C23	H45	1.087282
C23	H43	1.091790

Total SCF energy

	Value	Units
Total Energy	-1357.39496936	Eh
Nuclear Repulsion	2074.85867450	Eh
Electronic Energy	-3432.25364385	Eh
One Electron Energy	-5976.96202635	Eh
Two Electron Energy	2544.70838250	Eh
Potential Energy	-2709.93999786	Eh
Kinetic Energy	1352.54502850	Eh
Virial Ratio	2.00358579
Dispersion correction	-0.021856759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.81698	15.32042	-0.49656
y	-15.28089	16.42775	1.14686
z	11.13212	-11.10631	0.02581
μ [Debye]			3.17728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39496936	Eh
Final Single Point Energy	-1357.41682611
Nuclear Repulsion	2074.8586745	Eh
Dispersion correction	-0.021856759	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License