pyributicarb_CONF77_gas

Title:	pyributicarb_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299862
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF77_gas
S	2.512148	-1.100960	0.932234
O	0.332631	-0.201491	-0.258827
O	0.869742	5.166363	-1.996213
N	1.692181	1.380464	0.487327
N	1.212405	3.270447	-0.765750
C	-2.728097	-3.729507	1.179774
C	-1.618245	-3.250698	0.249849
C	-2.273216	-3.605204	2.639360
C	-3.104511	-5.188964	0.924803
C	-3.973852	-2.862362	0.954257
C	-1.090453	-1.969301	0.414287
C	-1.106341	-4.028569	-0.782481
C	-0.099820	-1.501527	-0.422788
C	-0.111007	-3.544917	-1.622747
C	0.405252	-2.274409	-1.453064
C	1.482420	0.050501	0.380353
C	0.747821	2.350577	0.067443
C	2.973107	1.848113	0.991761
C	-0.545034	2.361651	0.557455
C	-1.390049	3.370444	0.109048
C	0.409136	4.230299	-1.168047
C	-0.927777	4.324712	-0.769081
C	2.222701	5.087474	-2.401965
H	-3.055699	-3.959996	3.313068
H	-1.376201	-4.197500	2.823887
H	-2.049884	-2.575258	2.918373
H	-3.886696	-5.495205	1.620760
H	-3.491942	-5.345384	-0.083196
H	-2.256517	-5.859858	1.072178
H	-4.789500	-3.185801	1.604326
H	-3.781445	-1.809976	1.166690
H	-4.319300	-2.931362	-0.078154
H	-1.451133	-1.320098	1.202595
H	-1.478881	-5.028926	-0.950434
H	0.268234	-4.173391	-2.417668
H	1.184532	-1.892004	-2.097590
H	2.974977	2.933376	0.983014
H	3.791930	1.485437	0.372640
H	3.131118	1.490268	2.007749
H	-0.884569	1.623180	1.267430
H	-2.411260	3.412453	0.464033
H	-1.555652	5.125432	-1.132459
H	2.907680	5.148527	-1.554250
H	2.385350	5.939200	-3.058437
H	2.432255	4.164218	-2.944928

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	1.640358
O2	C13	1.379852
O2	C16	1.339427
O3	C23	1.414693
O3	C21	1.332003
N4	C18	1.453933
N4	C17	1.417476
N4	C16	1.350646
N5	C17	1.325221
N5	C21	1.314686
C6	C10	1.534504
C6	C8	1.533871
C6	C9	1.528631
C6	C7	1.525054
C7	C11	1.395558
C7	C12	1.390264
C8	H24	1.091806
C8	H25	1.090642
C8	H26	1.090190
C9	H29	1.091289
C9	H28	1.091161
C9	H27	1.090850
C10	H30	1.092009
C10	H32	1.090856
C10	H31	1.090717
C11	C13	1.378717
C11	H33	1.083044
C12	C14	1.389480
C12	H34	1.080606
C13	C15	1.383442
C14	C15	1.381849
C14	H35	1.081990
C15	H36	1.081168
C17	C19	1.382645
C18	H38	1.088722
C18	H39	1.088693
C18	H37	1.085300
C19	C20	1.390245
C19	H40	1.079207
C20	C22	1.376747
C20	H41	1.081966
C21	C22	1.398365
C22	H42	1.080474
C23	H43	1.091579
C23	H45	1.091386
C23	H44	1.087588

Total SCF energy

	Value	Units
Total Energy	-1357.39619441	Eh
Nuclear Repulsion	2048.05372159	Eh
Electronic Energy	-3405.44991600	Eh
One Electron Energy	-5923.13731350	Eh
Two Electron Energy	2517.68739750	Eh
Potential Energy	-2709.93475206	Eh
Kinetic Energy	1352.53855766	Eh
Virial Ratio	2.00359150
Dispersion correction	-0.021309859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.26607	15.41614	-0.84994
y	-14.84371	15.64916	0.80545
z	6.37105	-6.52720	-0.15615
μ [Debye]			3.00268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39619441	Eh
Nuclear Repulsion	2048.05372159	Eh
Dispersion correction	-0.021309859	Eh

Report data

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