esprocarb_CONF52_water

Title:	esprocarb_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367955
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_CONF52_water
S	-0.450676	1.804206	0.466393
O	0.431025	-0.355585	1.697230
N	1.871901	0.556540	0.192516
C	2.935305	-0.413558	0.508048
C	3.106361	-1.456430	-0.608406
C	4.233288	0.306090	0.861212
C	4.211379	-2.448618	-0.257163
C	1.809789	-2.211091	-0.881296
C	2.093561	1.505742	-0.895350
C	0.706393	0.485792	0.854879
C	1.456177	1.125330	-2.222746
C	-1.933312	1.261507	1.371739
C	-2.832065	0.389877	0.547261
C	-2.655960	-0.991679	0.496961
C	-3.863170	0.960816	-0.195208
C	-3.490267	-1.781536	-0.281437
C	-4.698903	0.172200	-0.973841
C	-4.514519	-1.203001	-1.019671
H	2.607409	-0.943073	1.402288
H	3.410317	-0.935349	-1.523649
H	4.761892	0.684863	-0.014602
H	4.047311	1.142096	1.535326
H	4.909003	-0.375423	1.375076
H	4.013188	-2.939436	0.698978
H	4.275364	-3.228611	-1.017294
H	5.192698	-1.979096	-0.194896
H	0.986810	-1.553624	-1.163113
H	1.947123	-2.921433	-1.698006
H	1.496054	-2.779561	-0.002659
H	1.764085	2.500364	-0.586428
H	3.169003	1.601211	-1.030031
H	1.889977	0.215102	-2.634021
H	0.379821	0.982675	-2.137820
H	1.627378	1.926419	-2.942632
H	-2.440312	2.188357	1.641786
H	-1.623065	0.780473	2.297529
H	-1.866095	-1.456994	1.071469
H	-4.015145	2.033301	-0.161196
H	-3.341615	-2.853348	-0.307503
H	-5.497668	0.632466	-1.540921
H	-5.166714	-1.820411	-1.623530

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	1.796648
S1	C12	1.819995
O2	C10	1.222006
N3	C9	1.460675
N3	C4	1.473594
N3	C10	1.342438
C4	H19	1.089756
C4	C5	1.537307
C4	C6	1.525575
C5	C7	1.526065
C5	H20	1.096168
C5	C8	1.524822
C6	H23	1.088626
C6	H21	1.090844
C6	H22	1.089919
C7	H24	1.092880
C7	H26	1.089640
C7	H25	1.091001
C8	H29	1.092516
C8	H28	1.091083
C8	H27	1.090403
C9	H30	1.092364
C9	H31	1.088039
C9	C11	1.520839
C11	H33	1.089085
C11	H34	1.090545
C11	H32	1.088965
C12	H36	1.088455
C12	H35	1.090424
C12	C13	1.499086
C13	C14	1.393643
C13	C15	1.392986
C14	C16	1.387748
C14	H37	1.081880
C15	H38	1.083733
C15	C17	1.388032
C16	C18	1.388807
C16	H39	1.082385
C17	C18	1.388264
C17	H40	1.082335
C18	H41	1.082220

Solvation input


CPCM Dielectric	-0.02381184Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72655198	Eh
Nuclear Repulsion	1504.46429257	Eh
Electronic Energy	-2618.19084455	Eh
One Electron Energy	-4509.56917716	Eh
Two Electron Energy	1891.37833261	Eh
Potential Energy	-2223.37610452	Eh
Kinetic Energy	1109.64955255	Eh
Virial Ratio	2.00367413
Dispersion correction	-0.020286916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.15533	-20.19035	0.96498
y	-8.52164	9.12117	0.59952
z	-8.32378	7.14594	-1.17784
μ [Debye]			4.15949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72655198	Eh
Final Single Point Energy	-1113.74683889
CPCM Dielectric	-0.02381184	Eh
Nuclear Repulsion	1504.46429257	Eh
Dispersion correction	-0.020286916	Eh

Report data

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