pyributicarb_CONF47_gas

Title:	pyributicarb_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434483
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_CONF47_gas
S	-2.323571	1.874511	1.072003
O	-1.376675	0.050683	-0.586721
O	1.584375	-3.209354	0.684855
N	-2.301525	-0.773173	1.240529
N	-0.358922	-2.036125	0.948653
C	2.847624	2.599652	-0.580052
C	1.521788	2.190231	-1.211924
C	2.888205	4.125370	-0.426207
C	4.000273	2.141935	-1.483073
C	3.046139	1.979719	0.802948
C	0.638020	1.322977	-0.585747
C	1.163664	2.685593	-2.468693
C	-0.557114	0.972271	-1.196188
C	-0.029484	2.327593	-3.068631
C	-0.910758	1.462656	-2.433706
C	-1.973948	0.353714	0.573205
C	-1.683989	-2.012716	0.934912
C	-3.100470	-0.676012	2.448973
C	-2.460557	-3.128070	0.689254
C	-1.799109	-4.331711	0.461034
C	0.254386	-3.171145	0.700746
C	-0.424426	-4.372301	0.461001
C	2.285231	-1.989467	0.836762
H	3.829184	4.437533	0.031461
H	2.806652	4.637392	-1.385235
H	2.072607	4.477719	0.206312
H	3.949792	2.594674	-2.473699
H	4.961940	2.418053	-1.045451
H	3.990061	1.058978	-1.615812
H	2.262273	2.275757	1.501785
H	3.072152	0.889023	0.764032
H	3.997943	2.308819	1.222143
H	0.855123	0.903296	0.386839
H	1.825711	3.363802	-2.991995
H	-0.283464	2.729335	-4.040588
H	-1.849992	1.179319	-2.888582
H	-2.555322	-0.153333	3.235728
H	-3.341650	-1.678952	2.790832
H	-4.020424	-0.128102	2.256265
H	-3.538705	-3.060611	0.662309
H	-2.366396	-5.232148	0.266544
H	0.123857	-5.285209	0.277797
H	3.340647	-2.244557	0.780212
H	2.078245	-1.514100	1.796935
H	2.039160	-1.283267	0.041260

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	1.638249
O2	C16	1.339400
O2	C13	1.375665
O3	C23	1.415062
O3	C21	1.330633
N4	C18	1.451926
N4	C17	1.418175
N4	C16	1.350001
N5	C17	1.325345
N5	C21	1.313726
C6	C8	1.533992
C6	C9	1.534129
C6	C7	1.524706
C6	C10	1.528533
C7	C11	1.387542
C7	C12	1.397535
C8	H24	1.091947
C8	H26	1.090610
C8	H25	1.090207
C9	H29	1.091109
C9	H27	1.090349
C9	H28	1.092043
C10	H30	1.091081
C10	H31	1.091700
C10	H32	1.090854
C11	H33	1.081291
C11	C13	1.387075
C12	H34	1.082644
C12	C14	1.382639
C13	C15	1.377313
C14	H35	1.081944
C14	C15	1.388485
C15	H36	1.081366
C17	C19	1.381094
C18	H39	1.087960
C18	H37	1.090579
C18	H38	1.086703
C19	C20	1.392246
C19	H40	1.080592
C20	C22	1.375282
C20	H41	1.081863
C21	C22	1.400371
C22	H42	1.080546
C23	H44	1.091215
C23	H43	1.087277
C23	H45	1.091830

Total SCF energy

	Value	Units
Total Energy	-1357.39414673	Eh
Nuclear Repulsion	2124.10626983	Eh
Electronic Energy	-3481.50041656	Eh
One Electron Energy	-6075.27444568	Eh
Two Electron Energy	2593.77402913	Eh
Potential Energy	-2709.94699458	Eh
Kinetic Energy	1352.55284785	Eh
Virial Ratio	2.00357938
Dispersion correction	-0.023718591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89713	-22.52773	0.36940
y	10.99245	-12.23919	-1.24673
z	-0.21066	0.19433	-0.01632
μ [Debye]			3.30539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39414673	Eh
Final Single Point Energy	-1357.41786532
Nuclear Repulsion	2124.10626983	Eh
Dispersion correction	-0.023718591	Eh

Report data

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