pyributicarb_CONF34_gas

Title:	pyributicarb_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378967
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_CONF34_gas
S	2.559843	-1.467137	1.037414
O	1.109753	-0.414096	-0.904316
O	-1.482182	3.261009	-0.465528
N	2.508063	0.997381	0.057085
N	0.514016	2.176723	-0.223420
C	-2.634431	-2.351363	1.603429
C	-1.746764	-2.329188	0.363623
C	-3.287193	-0.976920	1.798888
C	-1.769033	-2.688519	2.825110
C	-3.746610	-3.394162	1.498386
C	-0.714767	-1.397454	0.285989
C	-1.903197	-3.215554	-0.698935
C	0.136082	-1.377128	-0.803138
C	-1.051306	-3.177123	-1.793634
C	-0.015624	-2.261207	-1.854902
C	2.028815	-0.265276	0.058097
C	1.789779	2.051606	-0.561513
C	3.653849	1.320882	0.888446
C	2.429909	2.907249	-1.436971
C	1.681142	3.950722	-1.975388
C	-0.191270	3.143250	-0.765662
C	0.351006	4.083206	-1.651625
C	-2.061078	2.271609	0.365588
H	-2.549023	-0.190640	1.962421
H	-3.886932	-0.698131	0.930726
H	-3.944698	-0.987383	2.670521
H	-2.375151	-2.701855	3.733407
H	-1.304196	-3.669075	2.715868
H	-0.966937	-1.964765	2.972424
H	-3.350469	-4.406020	1.399241
H	-4.358438	-3.375002	2.401529
H	-4.409113	-3.202637	0.652315
H	-0.555677	-0.680926	1.082401
H	-2.693977	-3.951906	-0.686405
H	-1.193172	-3.877729	-2.605940
H	0.661382	-2.228737	-2.697622
H	3.410957	1.206582	1.945285
H	3.943865	2.351042	0.701069
H	4.490031	0.662061	0.663189
H	3.465923	2.759058	-1.706460
H	2.141683	4.646048	-2.664447
H	-0.265342	4.870771	-2.060746
H	-1.604859	2.254936	1.357038
H	-1.975778	1.274442	-0.070002
H	-3.111568	2.537365	0.456762

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	1.638756
O2	C16	1.339052
O2	C13	1.373209
O3	C23	1.415905
O3	C21	1.330564
N4	C18	1.452116
N4	C16	1.350549
N4	C17	1.417740
N5	C17	1.325720
N5	C21	1.313632
C6	C8	1.534078
C6	C7	1.524980
C6	C10	1.528203
C6	C9	1.534631
C7	C12	1.392532
C7	C11	1.392542
C8	H25	1.091382
C8	H24	1.090814
C8	H26	1.091864
C9	H29	1.090357
C9	H27	1.092044
C9	H28	1.090641
C10	H30	1.091153
C10	H31	1.091040
C10	H32	1.091526
C11	H33	1.083049
C11	C13	1.382228
C12	C14	1.387646
C12	H34	1.080604
C13	C15	1.382323
C14	H35	1.082042
C14	C15	1.383941
C15	H36	1.081466
C17	C19	1.381419
C18	H38	1.086485
C18	H37	1.090399
C18	H39	1.088111
C19	C20	1.392617
C19	H40	1.080699
C20	H41	1.081840
C20	C22	1.375368
C21	C22	1.400896
C22	H42	1.080520
C23	H44	1.091493
C23	H45	1.087414
C23	H43	1.091507

Total SCF energy

	Value	Units
Total Energy	-1357.39422739	Eh
Nuclear Repulsion	2131.54321397	Eh
Electronic Energy	-3488.93744136	Eh
One Electron Energy	-6090.14433902	Eh
Two Electron Energy	2601.20689767	Eh
Potential Energy	-2709.94014614	Eh
Kinetic Energy	1352.54591876	Eh
Virial Ratio	2.00358458
Dispersion correction	-0.024048394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.05373	19.69889	-0.35484
y	-8.00469	9.16986	1.16517
z	12.28821	-12.70587	-0.41766
μ [Debye]			3.27288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39422739	Eh
Final Single Point Energy	-1357.41827578
Nuclear Repulsion	2131.54321397	Eh
Dispersion correction	-0.024048394	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License