esprocarb_CONF171_water

Title:	esprocarb_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367977
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_water
S	-0.643235	0.303487	-0.411326
O	0.959011	-1.378221	0.807622
N	2.008790	0.131153	-0.527513
C	3.365327	-0.368039	-0.227171
C	3.730217	-0.394764	1.267844
C	3.612447	-1.691180	-0.943979
C	5.225242	-0.666695	1.427795
C	3.372101	0.908695	1.971848
C	1.916038	1.213758	-1.500534
C	0.932030	-0.431483	0.034577
C	2.025111	2.598526	-0.889642
C	-1.768360	-0.796969	0.505913
C	-3.171801	-0.391970	0.169609
C	-3.833269	0.568725	0.929475
C	-3.829061	-0.966368	-0.915340
C	-5.135048	0.938246	0.620056
C	-5.130708	-0.598979	-1.225824
C	-5.787632	0.353377	-0.457297
H	4.024743	0.378247	-0.678752
H	3.195949	-1.211207	1.756743
H	4.669715	-1.951847	-0.927724
H	3.058549	-2.513149	-0.489990
H	3.317279	-1.619450	-1.991621
H	5.512683	-1.653337	1.064719
H	5.824995	0.074537	0.893698
H	5.507719	-0.619512	2.480505
H	2.306160	1.136626	1.931814
H	3.650031	0.856719	3.025591
H	3.909059	1.754118	1.534968
H	2.712721	1.063790	-2.230098
H	0.990925	1.120016	-2.071366
H	1.231686	2.782087	-0.164591
H	2.983610	2.739326	-0.390198
H	1.944867	3.352607	-1.673238
H	-1.578720	-0.700744	1.573795
H	-1.581473	-1.827091	0.207018
H	-3.328919	1.024185	1.773588
H	-3.320623	-1.712228	-1.514919
H	-5.641656	1.680026	1.223732
H	-5.633844	-1.059500	-2.066149
H	-6.804893	0.636149	-0.695314

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	1.794567
S1	C12	1.821603
O2	C10	1.222554
N3	C4	1.476344
N3	C10	1.338625
N3	C9	1.458563
C4	C6	1.524987
C4	C5	1.539132
C4	H19	1.093480
C5	C7	1.527950
C5	H20	1.091349
C5	C8	1.524098
C6	H21	1.089049
C6	H23	1.090790
C6	H22	1.090203
C7	H25	1.092881
C7	H24	1.089912
C7	H26	1.090971
C8	H28	1.091018
C8	H27	1.090773
C8	H29	1.092670
C9	H31	1.091087
C9	H30	1.090623
C9	C11	1.517455
C11	H34	1.090459
C11	H33	1.089949
C11	H32	1.090375
C12	C13	1.498923
C12	H35	1.088850
C12	H36	1.088768
C13	C15	1.392493
C13	C14	1.392074
C14	H37	1.083669
C14	C16	1.388133
C15	H38	1.083656
C15	C17	1.387681
C16	H39	1.082273
C16	C18	1.388750
C17	H40	1.082299
C17	C18	1.388944
C18	H41	1.082327

Solvation input


CPCM Dielectric	-0.02514749Eh
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	-1113.72602407	Eh
Nuclear Repulsion	1464.27291098	Eh
Electronic Energy	-2577.99893505	Eh
One Electron Energy	-4429.06930649	Eh
Two Electron Energy	1851.07037144	Eh
Potential Energy	-2223.37555565	Eh
Kinetic Energy	1109.64953158	Eh
Virial Ratio	2.00367368
Dispersion correction	-0.019080461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.63326	-24.94818	0.68508
y	3.74936	-2.75552	0.99383
z	2.09652	-3.03903	-0.94251
μ [Debye]			3.89266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72602407	Eh
Final Single Point Energy	-1113.74510453
CPCM Dielectric	-0.02514749	Eh
Nuclear Repulsion	1464.27291098	Eh
Dispersion correction	-0.019080461	Eh

Report data

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