esprocarb_CONF24_water

Title:	esprocarb_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367971
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_CONF24_water
S	-0.461646	2.199052	0.078175
O	0.248659	0.340553	1.791566
N	1.671228	0.600116	0.037188
C	2.485530	-0.560938	0.430926
C	2.176229	-1.776441	-0.465918
C	3.965099	-0.200179	0.464773
C	2.904711	-3.015173	0.048085
C	0.679506	-2.061661	-0.562747
C	1.991130	1.259965	-1.225488
C	0.570189	0.888384	0.748016
C	2.680781	2.604402	-1.066928
C	-2.048209	1.742639	0.842374
C	-2.560565	0.424082	0.342632
C	-2.707717	-0.656076	1.206541
C	-2.875484	0.253739	-1.004913
C	-3.146738	-1.887060	0.733713
C	-3.315234	-0.972190	-1.478530
C	-3.444258	-2.051016	-0.610978
H	2.188833	-0.818632	1.447414
H	2.549042	-1.564215	-1.474831
H	4.538108	-1.004915	0.923484
H	4.378943	-0.032185	-0.531021
H	4.135600	0.694940	1.062610
H	3.988795	-2.913488	0.004128
H	2.630187	-3.229680	1.084041
H	2.639697	-3.888791	-0.549260
H	0.506683	-2.940272	-1.186476
H	0.248531	-2.271027	0.418495
H	0.119073	-1.239697	-1.011227
H	2.637009	0.591189	-1.791936
H	1.084235	1.366120	-1.823055
H	3.634217	2.505052	-0.548693
H	2.878459	3.030600	-2.051107
H	2.072473	3.321544	-0.515034
H	-2.714346	2.559024	0.555896
H	-1.960693	1.762686	1.927236
H	-2.476322	-0.537815	2.257651
H	-2.768348	1.085169	-1.691597
H	-3.249230	-2.718890	1.418558
H	-3.556056	-1.088274	-2.527399
H	-3.780656	-3.010308	-0.982141

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	1.819202
S1	C10	1.797560
O2	C10	1.221678
N3	C9	1.460167
N3	C4	1.471789
N3	C10	1.341887
C4	C6	1.523292
C4	H19	1.089809
C4	C5	1.541896
C5	C8	1.526731
C5	H20	1.096328
C5	C7	1.526218
C6	H22	1.091373
C6	H21	1.089199
C6	H23	1.089825
C7	H26	1.090991
C7	H24	1.089729
C7	H25	1.092969
C8	H28	1.091975
C8	H29	1.091258
C8	H27	1.091267
C9	C11	1.519299
C9	H30	1.088708
C9	H31	1.091244
C11	H32	1.089715
C11	H34	1.090375
C11	H33	1.090564
C12	H35	1.091922
C12	H36	1.088571
C12	C13	1.500281
C13	C15	1.394298
C13	C14	1.390947
C14	H37	1.082756
C14	C16	1.389830
C15	H38	1.083646
C15	C17	1.385855
C16	C18	1.386937
C16	H39	1.082339
C17	C18	1.390381
C17	H40	1.082403
C18	H41	1.082205

Solvation input


CPCM Dielectric	-0.02571707Eh
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	-1113.72640516	Eh
Nuclear Repulsion	1545.22057608	Eh
Electronic Energy	-2658.94698124	Eh
One Electron Energy	-4591.38229298	Eh
Two Electron Energy	1932.43531174	Eh
Potential Energy	-2223.37568266	Eh
Kinetic Energy	1109.64927750	Eh
Virial Ratio	2.00367425
Dispersion correction	-0.022182002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.47422	-17.61444	0.85978
y	-9.90206	9.84643	-0.05563
z	-5.77229	4.25427	-1.51802
μ [Debye]			4.43665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72640516	Eh
Final Single Point Energy	-1113.74858716
CPCM Dielectric	-0.02571707	Eh
Nuclear Repulsion	1545.22057608	Eh
Dispersion correction	-0.022182002	Eh

Report data

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