pyributicarb_CONF131_gas

Title:	pyributicarb_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434496
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_CONF131_gas
S	-2.917707	1.151406	-1.073166
O	-1.046005	0.437426	0.668306
O	1.426179	-3.528812	-0.102974
N	-2.509749	-1.130399	0.214416
N	-0.522779	-2.351605	0.097381
C	3.284812	2.204716	-0.793227
C	1.865560	2.401490	-0.271140
C	3.449702	2.970127	-2.112206
C	3.609407	0.733066	-1.049702
C	4.283779	2.740652	0.240385
C	0.990979	1.340574	-0.071729
C	1.402384	3.682850	0.029691
C	-0.285587	1.558449	0.419820
C	0.124597	3.888997	0.520743
C	-0.739649	2.824265	0.727581
C	-2.131044	0.136517	-0.054533
C	-1.596261	-2.042219	0.810943
C	-3.713712	-1.670480	-0.387238
C	-1.870537	-2.586517	2.047826
C	-0.957239	-3.506006	2.559648
C	0.338238	-3.209661	0.595156
C	0.168972	-3.829105	1.839689
C	1.597769	-2.930020	-1.373341
H	2.750048	2.608288	-2.866710
H	3.275500	4.039372	-1.989368
H	4.461648	2.846117	-2.503356
H	2.960707	0.299187	-1.813165
H	4.635632	0.637123	-1.407255
H	3.523817	0.129215	-0.144518
H	4.141667	3.803807	0.435630
H	4.185376	2.215147	1.191197
H	5.308323	2.607352	-0.113024
H	1.280209	0.320665	-0.283478
H	2.047868	4.540097	-0.114649
H	-0.206891	4.893513	0.747312
H	-1.737477	2.979070	1.111200
H	-4.550195	-0.993576	-0.229330
H	-3.933611	-2.628522	0.077726
H	-3.592026	-1.814058	-1.461824
H	-2.753074	-2.294929	2.598630
H	-1.127535	-3.957344	3.527987
H	0.903006	-4.532441	2.205881
H	0.775255	-3.165080	-2.050169
H	2.523832	-3.337343	-1.771021
H	1.681461	-1.844122	-1.305728

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	1.639040
O2	C13	1.377198
O2	C16	1.338040
O3	C23	1.414859
O3	C21	1.331487
N4	C18	1.450242
N4	C16	1.349380
N4	C17	1.421872
N5	C17	1.325615
N5	C21	1.313541
C6	C9	1.528691
C6	C8	1.533867
C6	C7	1.524982
C6	C10	1.534117
C7	C12	1.395319
C7	C11	1.389316
C8	H25	1.090285
C8	H26	1.091976
C8	H24	1.090743
C9	H29	1.091476
C9	H28	1.090957
C9	H27	1.091759
C10	H31	1.090817
C10	H32	1.091951
C10	H30	1.090236
C11	H33	1.081067
C11	C13	1.385175
C12	H34	1.082754
C12	C14	1.384330
C13	C15	1.379558
C14	C15	1.386852
C14	H35	1.081790
C15	H36	1.080180
C17	C19	1.378901
C18	H37	1.087583
C18	H39	1.090943
C18	H38	1.087378
C19	H40	1.080407
C19	C20	1.393390
C20	H41	1.081844
C20	C22	1.375167
C21	C22	1.400437
C22	H42	1.080548
C23	H44	1.087039
C23	H45	1.091215
C23	H43	1.090816

Total SCF energy

	Value	Units
Total Energy	-1357.39360304	Eh
Nuclear Repulsion	2104.90099719	Eh
Electronic Energy	-3462.29460023	Eh
One Electron Energy	-6036.88883081	Eh
Two Electron Energy	2574.59423059	Eh
Potential Energy	-2709.94746544	Eh
Kinetic Energy	1352.55386241	Eh
Virial Ratio	2.00357822
Dispersion correction	-0.022768220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.06010	-23.41218	0.64791
y	6.63401	-7.68701	-1.05299
z	-6.79735	7.48838	0.69103
μ [Debye]			3.60013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39360304	Eh
Final Single Point Energy	-1357.41637126
Nuclear Repulsion	2104.90099719	Eh
Dispersion correction	-0.022768220	Eh

Report data

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