esprocarb_CONF108_gas

Title:	esprocarb_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368128
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_CONF108_gas
S	-0.477043	1.877226	-0.138158
O	0.363231	0.224284	1.727786
N	1.794027	0.482994	-0.022435
C	2.726982	-0.510198	0.525252
C	2.575313	-1.906764	-0.113262
C	4.166077	-0.007989	0.522294
C	1.169296	-2.469534	0.070119
C	2.989895	-2.005088	-1.579055
C	2.118611	1.191473	-1.251370
C	0.649848	0.722627	0.663345
C	2.659564	2.600451	-1.044314
C	-1.959971	1.589595	0.873776
C	-2.721942	0.372269	0.445230
C	-2.628302	-0.819776	1.155311
C	-3.531720	0.417486	-0.686768
C	-3.331318	-1.942504	0.740798
C	-4.233621	-0.701928	-1.101529
C	-4.134114	-1.888320	-0.387687
H	2.444554	-0.628555	1.571171
H	3.261243	-2.542931	0.459468
H	4.259841	0.905686	1.108568
H	4.810580	-0.759067	0.979742
H	4.562932	0.189554	-0.473674
H	0.859390	-2.459809	1.114285
H	0.430462	-1.900998	-0.497165
H	1.124208	-3.500567	-0.284044
H	3.982545	-1.594164	-1.769524
H	3.014880	-3.050682	-1.888847
H	2.278975	-1.500907	-2.235571
H	2.853550	0.601548	-1.793789
H	1.237682	1.218192	-1.897422
H	3.596631	2.590774	-0.489249
H	2.849225	3.069694	-2.010252
H	1.954435	3.231005	-0.504752
H	-2.557007	2.492820	0.739293
H	-1.661067	1.542278	1.919223
H	-1.996085	-0.871140	2.031172
H	-3.610635	1.339216	-1.251756
H	-3.249525	-2.862991	1.304017
H	-4.860071	-0.648869	-1.982420
H	-4.682270	-2.764043	-0.709596

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	1.801496
S1	C12	1.818191
O2	C10	1.209764
N3	C9	1.455190
N3	C4	1.468604
N3	C10	1.355309
C4	C6	1.524210
C4	H19	1.089826
C4	C5	1.543081
C5	C7	1.525524
C5	H20	1.096918
C5	C8	1.526465
C6	H23	1.090169
C6	H22	1.090303
C6	H21	1.089638
C7	H25	1.091293
C7	H26	1.091097
C7	H24	1.089229
C8	H27	1.091096
C8	H28	1.090808
C8	H29	1.091155
C9	C11	1.523391
C9	H31	1.092764
C9	H30	1.087366
C11	H32	1.089167
C11	H34	1.089005
C11	H33	1.090503
C12	H36	1.088367
C12	H35	1.091033
C12	C13	1.498711
C13	C15	1.392553
C13	C14	1.390667
C14	C16	1.388010
C14	H37	1.081420
C15	H38	1.083986
C15	C17	1.384839
C16	H39	1.082221
C16	C18	1.385964
C17	H40	1.082231
C17	C18	1.388164
C18	H41	1.082123

Total SCF energy

	Value	Units
Total Energy	-1113.71770593	Eh
Nuclear Repulsion	1522.69651868	Eh
Electronic Energy	-2636.41422461	Eh
One Electron Energy	-4545.43350729	Eh
Two Electron Energy	1909.01928267	Eh
Potential Energy	-2223.40125691	Eh
Kinetic Energy	1109.68355098	Eh
Virial Ratio	2.00363541
Dispersion correction	-0.020915025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.05928	-19.38590	0.67338
y	-7.31845	7.28186	-0.03659
z	-6.30960	5.64978	-0.65982
μ [Debye]			2.39813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71770593	Eh
Final Single Point Energy	-1113.73862095
Nuclear Repulsion	1522.69651868	Eh
Dispersion correction	-0.020915025	Eh

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