esprocarb_CONF171_gas

Title:	esprocarb_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368116
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_CONF171_gas
S	-0.643625	0.328402	-0.411780
O	0.964233	-1.374051	0.779257
N	2.017504	0.171772	-0.510947
C	3.363252	-0.348665	-0.220364
C	3.723065	-0.388237	1.275966
C	3.584270	-1.676972	-0.940450
C	5.202528	-0.729808	1.450109
C	3.419142	0.934954	1.969533
C	1.920128	1.229946	-1.502985
C	0.932402	-0.422354	0.032635
C	2.014194	2.629985	-0.918485
C	-1.755406	-0.789986	0.499291
C	-3.165144	-0.401123	0.170934
C	-3.835015	0.550318	0.932638
C	-3.821062	-0.975239	-0.913174
C	-5.137692	0.912349	0.625807
C	-5.123579	-0.616388	-1.222362
C	-5.786126	0.328160	-0.452178
H	4.038105	0.389599	-0.668114
H	3.136865	-1.172725	1.755975
H	4.635560	-1.961350	-0.934715
H	3.010759	-2.477889	-0.476553
H	3.276974	-1.600386	-1.984368
H	5.447995	-1.728267	1.089988
H	5.843827	-0.016637	0.925265
H	5.477269	-0.696331	2.504982
H	2.365523	1.205959	1.913914
H	3.683963	0.879123	3.025999
H	3.997898	1.754219	1.534412
H	2.718680	1.072969	-2.231814
H	0.993736	1.120804	-2.069491
H	1.202970	2.814415	-0.214934
H	2.957998	2.780683	-0.394598
H	1.948718	3.375863	-1.711093
H	-1.552889	-0.703126	1.565565
H	-1.544240	-1.815238	0.200629
H	-3.332530	1.009393	1.775630
H	-3.306673	-1.712211	-1.518201
H	-5.648196	1.649627	1.231360
H	-5.623325	-1.076604	-2.064651
H	-6.804268	0.606712	-0.690335

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	1.801388
S1	C12	1.821236
O2	C10	1.210035
N3	C4	1.471846
N3	C10	1.351264
N3	C9	1.453738
C4	C6	1.527014
C4	C5	1.539492
C4	H19	1.095874
C5	C7	1.528335
C5	H20	1.090624
C5	C8	1.524545
C6	H21	1.089089
C6	H23	1.090899
C6	H22	1.088845
C7	H25	1.093315
C7	H24	1.089432
C7	H26	1.090578
C8	H28	1.090581
C8	H27	1.089335
C8	H29	1.093382
C9	H31	1.091349
C9	H30	1.092483
C9	C11	1.520065
C11	H34	1.090343
C11	H33	1.089924
C11	H32	1.089533
C12	C13	1.498798
C12	H36	1.088546
C12	H35	1.088806
C13	C15	1.391089
C13	C14	1.390741
C14	H37	1.083456
C14	C16	1.386427
C15	H38	1.083412
C15	C17	1.385973
C16	C18	1.387009
C16	H39	1.082076
C17	C18	1.387200
C17	H40	1.082125
C18	H41	1.082092

Total SCF energy

	Value	Units
Total Energy	-1113.71859034	Eh
Nuclear Repulsion	1464.31848385	Eh
Electronic Energy	-2578.03707419	Eh
One Electron Energy	-4428.51023510	Eh
Two Electron Energy	1850.47316091	Eh
Potential Energy	-2223.39570658	Eh
Kinetic Energy	1109.67711624	Eh
Virial Ratio	2.00364203
Dispersion correction	-0.019025710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.58355	-25.22587	0.35768
y	3.64217	-3.11045	0.53172
z	2.09000	-2.59533	-0.50533
μ [Debye]			2.07437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71859034	Eh
Final Single Point Energy	-1113.73761605
Nuclear Repulsion	1464.31848385	Eh
Dispersion correction	-0.019025710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License