pyributicarb_CONF10_gas

Title:	pyributicarb_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378982
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_CONF10_gas
S	2.401415	-0.972640	1.262750
O	0.588016	-0.303726	-0.537571
O	-0.449594	5.240503	-0.469843
N	1.935637	1.347369	0.067876
N	0.709397	3.282533	-0.263037
C	-2.490921	-3.546383	1.544171
C	-1.436047	-3.161063	0.513190
C	-1.951331	-4.695514	2.406539
C	-3.767602	-3.998114	0.823397
C	-2.851086	-2.382973	2.467944
C	-0.874415	-1.891962	0.461600
C	-0.991947	-4.104242	-0.416213
C	0.095639	-1.591911	-0.479626
C	-0.027337	-3.790638	-1.356796
C	0.533271	-2.522312	-1.396871
C	1.626568	0.044045	0.234159
C	1.232706	2.200003	-0.819937
C	2.938865	1.945641	0.932929
C	1.162970	1.939891	-2.175547
C	0.477231	2.856316	-2.966052
C	0.075436	4.148178	-1.022388
C	-0.083904	3.979769	-2.401352
C	-0.273714	5.427277	0.921435
H	-2.686993	-4.985452	3.159553
H	-1.723927	-5.581737	1.813312
H	-1.036936	-4.402424	2.923613
H	-4.534681	-4.279039	1.547829
H	-4.171592	-3.199048	0.200554
H	-3.593967	-4.861824	0.181123
H	-3.265525	-1.535955	1.918390
H	-3.607023	-2.702736	3.186533
H	-1.990461	-2.030851	3.038961
H	-1.172271	-1.117519	1.154510
H	-1.404690	-5.105178	-0.409200
H	0.298611	-4.541817	-2.064120
H	1.296495	-2.267374	-2.119812
H	3.887943	1.425361	0.819970
H	2.641579	1.887648	1.978806
H	3.060548	2.987748	0.655188
H	1.626984	1.065564	-2.606119
H	0.396042	2.690181	-4.032056
H	-0.617380	4.713915	-2.988144
H	0.780898	5.495781	1.193457
H	-0.723264	4.620703	1.501949
H	-0.768758	6.365463	1.158973

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	1.640742
O2	C16	1.339814
O2	C13	1.380295
O3	C23	1.414734
O3	C21	1.331967
N4	C16	1.349751
N4	C17	1.417501
N4	C18	1.453517
N5	C17	1.325089
N5	C21	1.314482
C6	C7	1.524517
C6	C8	1.534711
C6	C9	1.534109
C6	C10	1.528594
C7	C11	1.388780
C7	C12	1.396639
C8	H26	1.090590
C8	H25	1.090423
C8	H24	1.091922
C9	H29	1.090257
C9	H28	1.090710
C9	H27	1.091847
C10	H32	1.091204
C10	H30	1.091425
C10	H31	1.090898
C11	H33	1.081020
C11	C13	1.384537
C12	H34	1.082718
C12	C14	1.383299
C13	C15	1.377863
C14	C15	1.387277
C14	H35	1.082044
C15	H36	1.081734
C17	C19	1.382100
C18	H38	1.088853
C18	H39	1.085327
C18	H37	1.088210
C19	C20	1.391032
C19	H40	1.079421
C20	H41	1.081923
C20	C22	1.376919
C21	C22	1.398318
C22	H42	1.080690
C23	H43	1.091281
C23	H44	1.090712
C23	H45	1.087054

Total SCF energy

	Value	Units
Total Energy	-1357.39677598	Eh
Nuclear Repulsion	2051.21888586	Eh
Electronic Energy	-3408.61566184	Eh
One Electron Energy	-5929.58332045	Eh
Two Electron Energy	2520.96765861	Eh
Potential Energy	-2709.94293077	Eh
Kinetic Energy	1352.54615479	Eh
Virial Ratio	2.00358629
Dispersion correction	-0.021267851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.50776	16.93832	-0.56944
y	-13.49132	14.22230	0.73098
z	11.33315	-11.96109	-0.62794
μ [Debye]			2.84512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39677598	Eh
Final Single Point Energy	-1357.41804383
Nuclear Repulsion	2051.21888586	Eh
Dispersion correction	-0.021267851	Eh

Report data

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