pyributicarb_CONF22_gas

Title:	pyributicarb_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434490
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_CONF22_gas
S	0.755203	0.545966	2.767329
O	-0.722645	0.382750	0.586221
O	-0.821156	-4.926804	-1.322943
N	-0.575036	-1.504714	1.735950
N	-0.750884	-3.193891	0.164658
C	2.440741	3.401768	-1.604137
C	1.142158	3.191980	-0.834027
C	2.667574	4.868845	-1.968746
C	2.401341	2.586214	-2.903060
C	3.617177	2.933794	-0.736583
C	0.787810	1.903605	-0.439367
C	0.283855	4.231769	-0.489782
C	-0.370175	1.679789	0.275072
C	-0.881631	3.993810	0.226090
C	-1.220508	2.712422	0.621702
C	-0.207681	-0.206782	1.673196
C	-1.332177	-2.139952	0.719092
C	-0.011155	-2.343197	2.780771
C	-2.604433	-1.716413	0.384896
C	-3.272392	-2.427241	-0.606601
C	-1.397719	-3.865419	-0.761857
C	-2.678164	-3.517088	-1.202037
C	0.469574	-5.292550	-0.874455
H	1.872509	5.261929	-2.604911
H	2.742558	5.503987	-1.084621
H	3.603566	4.970752	-2.519681
H	2.300835	1.516724	-2.715172
H	1.564539	2.889458	-3.533758
H	3.321444	2.731747	-3.472589
H	4.562018	3.072619	-1.265843
H	3.665988	3.498603	0.194977
H	3.540766	1.878537	-0.473792
H	1.418390	1.057159	-0.680789
H	0.513384	5.248125	-0.776783
H	-1.530189	4.821111	0.482002
H	-2.121564	2.517544	1.187436
H	-0.449361	-3.333533	2.706686
H	-0.235037	-1.918877	3.757179
H	1.070723	-2.423563	2.684138
H	-3.064649	-0.872932	0.876047
H	-4.269211	-2.128180	-0.902248
H	-3.172557	-4.094069	-1.970225
H	0.751609	-6.162667	-1.461489
H	0.474135	-5.554144	0.184790
H	1.197476	-4.495931	-1.031746

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	1.640397
O2	C13	1.379623
O2	C16	1.339496
O3	C23	1.414530
O3	C21	1.331834
N4	C16	1.350376
N4	C17	1.418023
N4	C18	1.453501
N5	C17	1.325174
N5	C21	1.314449
C6	C8	1.528629
C6	C10	1.534813
C6	C7	1.524270
C6	C9	1.534237
C7	C11	1.393280
C7	C12	1.391528
C8	H25	1.091194
C8	H26	1.090869
C8	H24	1.091489
C9	H28	1.090860
C9	H27	1.090510
C9	H29	1.091848
C10	H31	1.090503
C10	H30	1.091839
C10	H32	1.090167
C11	H33	1.082768
C11	C13	1.378929
C12	C14	1.388328
C12	H34	1.080756
C13	C15	1.381864
C14	C15	1.383221
C14	H35	1.081917
C15	H36	1.081635
C17	C19	1.381922
C18	H37	1.085485
C18	H38	1.087908
C18	H39	1.089154
C19	H40	1.079115
C19	C20	1.390867
C20	C22	1.376742
C20	H41	1.081893
C21	C22	1.398082
C22	H42	1.080483
C23	H45	1.090497
C23	H43	1.086856
C23	H44	1.091078

Total SCF energy

	Value	Units
Total Energy	-1357.39679803	Eh
Nuclear Repulsion	2057.76690568	Eh
Electronic Energy	-3415.16370372	Eh
One Electron Energy	-5942.66967156	Eh
Two Electron Energy	2527.50596784	Eh
Potential Energy	-2709.95141859	Eh
Kinetic Energy	1352.55462055	Eh
Virial Ratio	2.00358002
Dispersion correction	-0.021365841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80452	-17.34793	-0.54341
y	12.18973	-12.78886	-0.59914
z	-13.11389	12.29595	-0.81794
μ [Debye]			2.92394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39679803	Eh
Final Single Point Energy	-1357.41816388
Nuclear Repulsion	2057.76690568	Eh
Dispersion correction	-0.021365841	Eh

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