pyributicarb_CONF49_gas

Title:	pyributicarb_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378964
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_CONF49_gas
S	1.971287	-0.845124	1.634717
O	0.203693	-0.096701	-0.179272
O	1.388402	5.000505	-2.291787
N	1.303981	1.572667	0.771968
N	1.282952	3.282430	-0.789137
C	-2.504967	-3.967197	1.253631
C	-1.503430	-3.293125	0.322898
C	-1.816476	-5.148526	1.949681
C	-3.702147	-4.473586	0.439178
C	-3.029422	-3.016251	2.329054
C	-1.078930	-1.984190	0.508388
C	-0.963912	-4.002315	-0.752392
C	-0.149971	-1.419619	-0.349207
C	-0.042485	-3.425604	-1.606946
C	0.379601	-2.118326	-1.411817
C	1.133244	0.234152	0.726457
C	0.559113	2.472821	-0.030577
C	2.387024	2.113979	1.576528
C	-0.820325	2.532087	0.035286
C	-1.457261	3.473897	-0.765092
C	0.669596	4.178721	-1.529655
C	-0.720971	4.317016	-1.566298
C	2.796122	4.862174	-2.271037
H	-2.510407	-5.652327	2.625561
H	-1.457402	-5.889835	1.235391
H	-0.959151	-4.812656	2.534193
H	-3.408871	-5.204503	-0.314474
H	-4.431236	-4.955991	1.093111
H	-4.203912	-3.652976	-0.075091
H	-3.747740	-3.537550	2.962948
H	-2.232354	-2.650795	2.978340
H	-3.542746	-2.154656	1.898886
H	-1.453518	-1.386025	1.327025
H	-1.266430	-5.026432	-0.929962
H	0.357396	-3.999002	-2.432475
H	1.104106	-1.655088	-2.067404
H	3.352847	1.745157	1.235067
H	2.260519	1.822402	2.617373
H	2.371641	3.196410	1.497755
H	-1.381940	1.880601	0.686785
H	-2.536028	3.551760	-0.747795
H	-1.183833	5.063964	-2.194834
H	3.113371	3.872617	-2.602325
H	3.209362	5.038246	-1.276436
H	3.177334	5.614008	-2.957536

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	1.640759
O2	C16	1.339356
O2	C13	1.379880
O3	C21	1.331486
O3	C23	1.414652
N4	C18	1.453725
N4	C16	1.350128
N4	C17	1.417457
N5	C21	1.314500
N5	C17	1.324697
C6	C8	1.534289
C6	C9	1.533950
C6	C10	1.528361
C6	C7	1.524373
C7	C11	1.388495
C7	C12	1.396524
C8	H26	1.090628
C8	H25	1.090268
C8	H24	1.091865
C9	H28	1.091748
C9	H27	1.090065
C9	H29	1.090707
C10	H30	1.090667
C10	H31	1.091076
C10	H32	1.091280
C11	H33	1.080872
C11	C13	1.384621
C12	H34	1.082527
C12	C14	1.382710
C13	C15	1.377599
C14	H35	1.081752
C14	C15	1.387519
C15	H36	1.081338
C17	C19	1.382281
C18	H39	1.085403
C18	H38	1.088292
C18	H37	1.088779
C19	H40	1.079026
C19	C20	1.390431
C20	H41	1.081712
C20	C22	1.376555
C21	C22	1.397907
C22	H42	1.080384
C23	H45	1.087133
C23	H43	1.090698
C23	H44	1.091329

Total SCF energy

	Value	Units
Total Energy	-1357.39680443	Eh
Nuclear Repulsion	2048.04081615	Eh
Electronic Energy	-3405.43762057	Eh
One Electron Energy	-5923.18239349	Eh
Two Electron Energy	2517.74477292	Eh
Potential Energy	-2709.95659244	Eh
Kinetic Energy	1352.55978801	Eh
Virial Ratio	2.00357619
Dispersion correction	-0.021326586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.87057	13.13349	-0.73708
y	-17.27973	18.02897	0.74924
z	6.19225	-6.61812	-0.42587
μ [Debye]			2.88247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39680443	Eh
Final Single Point Energy	-1357.41813101
Nuclear Repulsion	2048.04081615	Eh
Dispersion correction	-0.021326586	Eh

Report data

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