esprocarb_CONF26_gas

Title:	esprocarb_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368110
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF26_gas
S	-0.475740	2.141050	0.212650
O	0.285324	0.142783	1.738620
N	1.677256	0.575142	-0.007393
C	2.511017	-0.594587	0.285492
C	2.265054	-1.725980	-0.732709
C	3.978635	-0.197808	0.403790
C	3.007782	-2.994602	-0.318393
C	0.777850	-2.026444	-0.900505
C	1.971408	1.360875	-1.194289
C	0.581921	0.786101	0.759621
C	2.650085	2.693957	-0.910408
C	-2.001039	1.625401	1.053821
C	-2.587837	0.373803	0.469336
C	-3.026261	0.349837	-0.852173
C	-2.694779	-0.783137	1.231009
C	-3.563802	-0.802928	-1.398583
C	-3.236463	-1.939328	0.686363
C	-3.670886	-1.953957	-0.628980
H	2.184199	-0.955601	1.261016
H	2.664877	-1.414724	-1.706644
H	4.414328	0.089486	-0.555626
H	4.095283	0.636620	1.094876
H	4.571528	-1.024057	0.792740
H	4.089654	-2.865599	-0.305163
H	2.696889	-3.324046	0.675763
H	2.791456	-3.807466	-1.012269
H	0.216427	-1.179302	-1.294388
H	0.635271	-2.855754	-1.594687
H	0.317035	-2.306578	0.048029
H	2.613445	0.758205	-1.836950
H	1.053874	1.520732	-1.764889
H	3.608281	2.554720	-0.411653
H	2.832548	3.226100	-1.844646
H	2.034534	3.336228	-0.281200
H	-2.675337	2.474338	0.923649
H	-1.803583	1.521128	2.119205
H	-2.932885	1.240474	-1.462445
H	-2.339923	-0.783634	2.253000
H	-3.899377	-0.805011	-2.427478
H	-3.310530	-2.832963	1.292260
H	-4.088391	-2.856628	-1.055527

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	C10	1.803805
S1	C12	1.816590
O2	C10	1.208415
N3	C9	1.453487
N3	C4	1.466017
N3	C10	1.353726
C4	C6	1.524903
C4	H19	1.090316
C4	C5	1.541843
C5	C8	1.526502
C5	H20	1.097856
C5	C7	1.527319
C6	H21	1.092175
C6	H23	1.088803
C6	H22	1.089714
C7	H26	1.090417
C7	H24	1.089616
C7	H25	1.092490
C8	H27	1.089949
C8	H28	1.090859
C8	H29	1.091120
C9	C11	1.522596
C9	H30	1.090154
C9	H31	1.092249
C11	H32	1.089166
C11	H34	1.089641
C11	H33	1.090536
C12	H36	1.088533
C12	H35	1.091932
C12	C13	1.500817
C13	C15	1.389278
C13	C14	1.392543
C14	H37	1.083691
C14	C16	1.384334
C15	H38	1.081845
C15	C17	1.388106
C16	C18	1.388749
C16	H39	1.082238
C17	C18	1.385303
C17	H40	1.082211
C18	H41	1.082159

Total SCF energy

	Value	Units
Total Energy	-1113.71876336	Eh
Nuclear Repulsion	1537.82505752	Eh
Electronic Energy	-2651.54382088	Eh
One Electron Energy	-4575.72269084	Eh
Two Electron Energy	1924.17886996	Eh
Potential Energy	-2223.40510571	Eh
Kinetic Energy	1109.68634235	Eh
Virial Ratio	2.00363384
Dispersion correction	-0.021601750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.87915	-18.31826	0.56089
y	-9.05165	9.00612	-0.04553
z	-6.86243	6.07661	-0.78581
μ [Debye]			2.45672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71876336	Eh
Final Single Point Energy	-1113.74036511
Nuclear Repulsion	1537.82505752	Eh
Dispersion correction	-0.021601750	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License