esprocarb_CONF112_water

Title:	esprocarb_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367989
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_CONF112_water
S	-0.449827	2.053568	0.121829
O	0.352470	0.204621	1.803983
N	1.740872	0.533179	0.031464
C	2.605621	-0.595391	0.417154
C	2.274347	-1.892660	-0.350608
C	4.082740	-0.231744	0.355090
C	0.835670	-2.351139	-0.131267
C	2.582565	-1.861415	-1.844837
C	2.075473	1.323346	-1.149120
C	0.640570	0.776414	0.764199
C	2.726029	2.661190	-0.836604
C	-1.985650	1.624333	0.998477
C	-2.591029	0.344353	0.504469
C	-3.135870	0.275725	-0.777512
C	-2.610422	-0.795932	1.301988
C	-3.676825	-0.907861	-1.254479
C	-3.147301	-1.985250	0.823715
C	-3.678506	-2.046293	-0.456159
H	2.388439	-0.799366	1.464835
H	2.930473	-2.645036	0.101416
H	4.670283	-1.088499	0.686469
H	4.432632	0.031028	-0.642768
H	4.310997	0.598942	1.022579
H	0.597104	-2.469995	0.925977
H	0.116633	-1.653174	-0.566319
H	0.671441	-3.316275	-0.613421
H	3.597939	-1.525939	-2.060316
H	2.481142	-2.864214	-2.263213
H	1.889717	-1.218788	-2.390935
H	2.748253	0.736643	-1.767718
H	1.179496	1.466262	-1.756577
H	2.083027	3.305591	-0.236635
H	3.665230	2.530789	-0.300090
H	2.942485	3.186247	-1.767306
H	-2.640288	2.471515	0.786984
H	-1.811448	1.612330	2.072738
H	-3.134563	1.156954	-1.408637
H	-2.206037	-0.756700	2.305116
H	-4.098980	-0.942844	-2.250523
H	-3.149427	-2.864401	1.455104
H	-4.096206	-2.972189	-0.829618

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	1.797979
S1	C12	1.819755
O2	C10	1.221106
N3	C9	1.459486
N3	C4	1.473166
N3	C10	1.344146
C4	C6	1.522489
C4	H19	1.089224
C4	C5	1.543408
C5	C7	1.525813
C5	H20	1.095854
C5	C8	1.526006
C6	H22	1.089584
C6	H21	1.090435
C6	H23	1.089808
C7	H24	1.090324
C7	H25	1.092447
C7	H26	1.091298
C8	H28	1.091298
C8	H27	1.090853
C8	H29	1.091435
C9	C11	1.520104
C9	H30	1.086056
C9	H31	1.091881
C11	H33	1.089472
C11	H32	1.090260
C11	H34	1.090295
C12	H36	1.088360
C12	H35	1.091328
C12	C13	1.499625
C13	C14	1.394646
C13	C15	1.391640
C14	H37	1.083921
C14	C16	1.386003
C15	H38	1.082281
C15	C17	1.389770
C16	C18	1.390448
C16	H39	1.082378
C17	C18	1.387077
C17	H40	1.082388
C18	H41	1.082233

Solvation input


CPCM Dielectric	-0.02486694Eh
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	-1113.72456537	Eh
Nuclear Repulsion	1540.74059531	Eh
Electronic Energy	-2654.46516068	Eh
One Electron Energy	-4582.44184475	Eh
Two Electron Energy	1927.97668406	Eh
Potential Energy	-2223.37211557	Eh
Kinetic Energy	1109.64755020	Eh
Virial Ratio	2.00367415
Dispersion correction	-0.021889359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44628	-17.53772	0.90856
y	-7.61803	7.66898	0.05095
z	-7.95723	6.59369	-1.36355
μ [Debye]			4.16680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72456537	Eh
Final Single Point Energy	-1113.74645473
CPCM Dielectric	-0.02486694	Eh
Nuclear Repulsion	1540.74059531	Eh
Dispersion correction	-0.021889359	Eh

Report data

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