esprocarb_CONF46_water

Title:	esprocarb_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367957
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_CONF46_water
S	-0.482940	1.533126	0.578696
O	0.429640	-0.895337	1.071377
N	1.789571	0.397860	-0.201218
C	2.788372	-0.668985	-0.409985
C	3.537702	-1.035682	0.882041
C	2.216103	-1.865722	-1.164733
C	4.644121	-2.043975	0.588086
C	4.123870	0.203234	1.549626
C	2.024215	1.650911	-0.908283
C	0.676194	0.155557	0.499952
C	1.547843	1.615024	-2.348877
C	-1.883884	0.772188	1.455560
C	-2.919914	0.215443	0.525602
C	-4.054524	0.963093	0.221808
C	-2.769817	-1.041599	-0.058277
C	-5.018755	0.470075	-0.647662
C	-3.731321	-1.535233	-0.927487
C	-4.859289	-0.780970	-1.226378
H	3.527145	-0.209476	-1.072563
H	2.838025	-1.505670	1.577658
H	1.631503	-2.531722	-0.532461
H	1.583213	-1.532461	-1.987948
H	3.024855	-2.450938	-1.600566
H	5.222324	-2.244888	1.491212
H	4.254679	-2.999567	0.237149
H	5.337472	-1.666795	-0.167959
H	4.656837	-0.068866	2.461977
H	4.837324	0.705367	0.891161
H	3.357941	0.928206	1.828179
H	1.563819	2.479601	-0.369253
H	3.094993	1.850885	-0.869136
H	2.067253	0.844057	-2.919313
H	0.476824	1.419542	-2.407581
H	1.742921	2.572926	-2.831325
H	-2.304275	1.577716	2.057756
H	-1.496663	0.021851	2.142896
H	-4.186257	1.940370	0.671251
H	-1.897773	-1.640906	0.167966
H	-5.895416	1.064370	-0.870744
H	-3.600694	-2.513962	-1.370983
H	-5.609523	-1.168072	-1.903512

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	C12	1.819495
S1	C10	1.802079
O2	C10	1.221349
N3	C9	1.457784
N3	C4	1.476261
N3	C10	1.337893
C4	H19	1.093592
C4	C6	1.526210
C4	C5	1.537951
C5	C7	1.525525
C5	H20	1.092849
C5	C8	1.524525
C6	H22	1.090548
C6	H21	1.088614
C6	H23	1.089269
C7	H25	1.089944
C7	H24	1.091018
C7	H26	1.092980
C8	H27	1.091090
C8	H29	1.090790
C8	H28	1.093037
C9	H31	1.089994
C9	C11	1.517738
C9	H30	1.090525
C11	H33	1.090294
C11	H32	1.090676
C11	H34	1.090132
C12	H35	1.090066
C12	C13	1.499382
C12	H36	1.088750
C13	C15	1.394130
C13	C14	1.392340
C14	C16	1.388807
C14	H37	1.083708
C15	H38	1.082042
C15	C17	1.386972
C16	H39	1.082352
C16	C18	1.387608
C17	H40	1.082434
C17	C18	1.389446
C18	H41	1.082224

Solvation input


CPCM Dielectric	-0.02337785Eh
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	-1113.72541236	Eh
Nuclear Repulsion	1492.16037167	Eh
Electronic Energy	-2605.88578403	Eh
One Electron Energy	-4485.02251229	Eh
Two Electron Energy	1879.13672826	Eh
Potential Energy	-2223.37745951	Eh
Kinetic Energy	1109.65204715	Eh
Virial Ratio	2.00367085
Dispersion correction	-0.019829688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.02809	-22.11519	0.91290
y	-4.87323	5.72315	0.84992
z	-5.35513	4.39373	-0.96140
μ [Debye]			4.00287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72541236	Eh
Final Single Point Energy	-1113.74524205
CPCM Dielectric	-0.02337785	Eh
Nuclear Repulsion	1492.16037167	Eh
Dispersion correction	-0.019829688	Eh

Report data

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