pyributicarb_CONF19_gas

Title:	pyributicarb_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378969
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_CONF19_gas
S	2.201893	-1.016764	1.357660
O	0.442093	-0.260666	-0.461439
O	-0.134562	5.409907	-0.563115
N	1.850245	1.329391	0.176234
N	0.815632	3.354822	-0.255016
C	-2.490679	-3.644276	1.536997
C	-1.519845	-3.223163	0.438903
C	-1.769201	-3.588316	2.890402
C	-3.016869	-5.065011	1.332507
C	-3.690809	-2.689349	1.553680
C	-0.959900	-1.947183	0.477410
C	-1.145272	-4.063134	-0.605619
C	-0.056338	-1.547576	-0.485252
C	-0.240383	-3.647767	-1.572680
C	0.319338	-2.384248	-1.519280
C	1.484021	0.038228	0.326223
C	1.249238	2.208524	-0.759193
C	2.859510	1.875056	1.070132
C	1.194193	1.911254	-2.108754
C	0.628583	2.863414	-2.949540
C	0.296120	4.252653	-1.062331
C	0.165798	4.055803	-2.440079
C	-0.013813	5.615855	0.831004
H	-2.446286	-3.881123	3.695596
H	-0.912040	-4.262470	2.907903
H	-1.400346	-2.588019	3.118662
H	-2.214972	-5.804953	1.342361
H	-3.704500	-5.323048	2.139136
H	-3.564941	-5.168509	0.394335
H	-4.397287	-2.979310	2.334096
H	-3.394977	-1.658270	1.749803
H	-4.219572	-2.705360	0.599546
H	-1.215005	-1.254361	1.269069
H	-1.556438	-5.059690	-0.679872
H	0.034412	-4.321782	-2.373159
H	1.032926	-2.053473	-2.262014
H	2.544524	1.796128	2.109218
H	3.013354	2.920558	0.824015
H	3.795395	1.330792	0.956734
H	1.586314	0.985078	-2.499518
H	0.565962	2.670749	-4.012287
H	-0.271053	4.819636	-3.067063
H	1.026958	5.591430	1.158683
H	-0.569204	4.871292	1.403426
H	-0.428086	6.602976	1.021570

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	1.640796
O2	C16	1.339912
O2	C13	1.380267
O3	C23	1.414412
O3	C21	1.331894
N4	C18	1.454448
N4	C16	1.350451
N4	C17	1.417430
N5	C17	1.325220
N5	C21	1.314439
C6	C7	1.525013
C6	C8	1.534721
C6	C9	1.528784
C6	C10	1.533778
C7	C11	1.393968
C7	C12	1.391719
C8	H24	1.092024
C8	H25	1.090649
C8	H26	1.090298
C9	H27	1.091169
C9	H29	1.091449
C9	H28	1.090903
C10	H31	1.090461
C10	H30	1.091896
C10	H32	1.090971
C11	H33	1.082499
C11	C13	1.379430
C12	H34	1.080599
C12	C14	1.388006
C13	C15	1.382160
C14	C15	1.382975
C14	H35	1.081931
C15	H36	1.081792
C17	C19	1.383009
C18	H38	1.085042
C18	H37	1.088644
C18	H39	1.088560
C19	C20	1.390484
C19	H40	1.079008
C20	H41	1.081884
C20	C22	1.376776
C21	C22	1.397828
C22	H42	1.080458
C23	H43	1.091409
C23	H44	1.091100
C23	H45	1.087357

Total SCF energy

	Value	Units
Total Energy	-1357.39667644	Eh
Nuclear Repulsion	2049.58636439	Eh
Electronic Energy	-3406.98304083	Eh
One Electron Energy	-5926.28724624	Eh
Two Electron Energy	2519.30420541	Eh
Potential Energy	-2709.93813949	Eh
Kinetic Energy	1352.54146305	Eh
Virial Ratio	2.00358970
Dispersion correction	-0.021383829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.67442	16.19384	-0.48058
y	-13.88086	14.60890	0.72804
z	11.22046	-11.85248	-0.63202
μ [Debye]			2.73813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39667644	Eh
Final Single Point Energy	-1357.41806027
Nuclear Repulsion	2049.58636439	Eh
Dispersion correction	-0.021383829	Eh

Report data

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