pyributicarb_CONF116_gas

Title:	pyributicarb_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378973
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_CONF116_gas
S	2.611877	-1.295845	1.031853
O	0.934746	-0.350148	-0.775205
O	-1.530887	3.461652	-0.388234
N	2.433536	1.110310	-0.068906
N	0.443731	2.319171	-0.260333
C	-2.890247	-2.503082	1.462283
C	-1.749031	-2.500673	0.451779
C	-4.219053	-2.738257	0.733015
C	-2.992166	-1.181519	2.224024
C	-2.655163	-3.626639	2.479945
C	-0.884793	-1.423466	0.306948
C	-1.536173	-3.615096	-0.362499
C	0.142980	-1.467226	-0.620253
C	-0.507277	-3.646148	-1.286600
C	0.350758	-2.565019	-1.425878
C	1.964439	-0.150814	0.053100
C	1.678504	2.128097	-0.702882
C	3.665303	1.472187	0.611316
C	2.254025	2.895252	-1.697774
C	1.488892	3.925124	-2.238527
C	-0.279536	3.272215	-0.801891
C	0.201652	4.129487	-1.799115
C	-2.055071	2.562289	0.569219
H	-5.049337	-2.735980	1.442105
H	-4.406692	-1.958020	-0.006002
H	-4.239701	-3.695893	0.212412
H	-2.089774	-0.968260	2.799159
H	-3.178813	-0.338371	1.555670
H	-3.823032	-1.224574	2.929674
H	-2.621099	-4.607413	2.004725
H	-1.712398	-3.484439	3.009524
H	-3.458614	-3.647472	3.219186
H	-0.984564	-0.532549	0.911359
H	-2.184457	-4.478118	-0.278099
H	-0.364880	-4.524094	-1.902556
H	1.164243	-2.578192	-2.138004
H	4.489108	0.839581	0.284880
H	3.560160	1.355168	1.689709
H	3.896162	2.510226	0.388189
H	3.255736	2.692553	-2.048801
H	1.901581	4.554296	-3.015824
H	-0.426808	4.911460	-2.200274
H	-1.480083	2.567025	1.496159
H	-2.083749	1.539959	0.187278
H	-3.068694	2.900124	0.770528

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	1.639582
O2	C13	1.377957
O2	C16	1.336447
O3	C23	1.414333
O3	C21	1.331495
N4	C18	1.452896
N4	C16	1.351063
N4	C17	1.417000
N5	C17	1.325528
N5	C21	1.313276
C6	C10	1.534041
C6	C8	1.533905
C6	C7	1.524302
C6	C9	1.528779
C7	C11	1.388617
C7	C12	1.396530
C8	H25	1.090928
C8	H24	1.091872
C8	H26	1.090193
C9	H27	1.091133
C9	H28	1.091986
C9	H29	1.090933
C10	H31	1.090633
C10	H30	1.090372
C10	H32	1.091991
C11	C13	1.384895
C11	H33	1.081203
C12	H34	1.082683
C12	C14	1.383313
C13	C15	1.377444
C14	C15	1.387250
C14	H35	1.081882
C15	H36	1.081228
C17	C19	1.381869
C18	H39	1.086557
C18	H38	1.089807
C18	H37	1.088763
C19	C20	1.392293
C19	H40	1.080616
C20	H41	1.081832
C20	C22	1.375440
C21	C22	1.400326
C22	H42	1.080450
C23	H43	1.090803
C23	H45	1.087239
C23	H44	1.091723

Total SCF energy

	Value	Units
Total Energy	-1357.39426968	Eh
Nuclear Repulsion	2108.06773991	Eh
Electronic Energy	-3465.46200958	Eh
One Electron Energy	-6043.25535445	Eh
Two Electron Energy	2577.79334487	Eh
Potential Energy	-2709.94865815	Eh
Kinetic Energy	1352.55438847	Eh
Virial Ratio	2.00357833
Dispersion correction	-0.023021270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.24947	20.83190	-0.41757
y	-9.17831	10.19236	1.01405
z	10.76848	-11.29340	-0.52492
μ [Debye]			3.09035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39426968	Eh
Final Single Point Energy	-1357.41729095
Nuclear Repulsion	2108.06773991	Eh
Dispersion correction	-0.023021270	Eh

Report data

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