esprocarb_CONF86_water

Title:	esprocarb_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367933
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_CONF86_water
S	-0.458947	1.818693	-0.337171
O	0.653055	-0.205212	-1.625520
N	1.931108	0.723050	0.003532
C	3.031396	-0.252436	-0.129845
C	2.605827	-1.722621	0.035782
C	3.840595	0.020331	-1.392899
C	3.845446	-2.608832	0.138145
C	1.727101	-1.930028	1.264172
C	2.141707	1.803702	0.961467
C	0.822929	0.616832	-0.738266
C	1.728722	1.459361	2.379455
C	-1.847948	1.213645	-1.344455
C	-2.760804	0.304183	-0.577642
C	-3.957200	0.792943	-0.060619
C	-2.429433	-1.031463	-0.352891
C	-4.806090	-0.030978	0.667345
C	-3.275349	-1.855338	0.373949
C	-4.466803	-1.357935	0.888150
H	3.677767	-0.035087	0.725298
H	2.049365	-2.041964	-0.846870
H	4.779750	-0.530897	-1.380451
H	3.299525	-0.260573	-2.296282
H	4.093889	1.078882	-1.462139
H	4.437720	-2.607866	-0.776643
H	4.495132	-2.293298	0.958424
H	3.554604	-3.642829	0.328975
H	2.249329	-1.634392	2.176996
H	0.791866	-1.370001	1.220663
H	1.464169	-2.984078	1.365786
H	3.202669	2.055741	0.930855
H	1.631296	2.705491	0.621514
H	0.672854	1.195848	2.436864
H	2.311560	0.626992	2.773784
H	1.896475	2.318958	3.028746
H	-1.446354	0.739300	-2.238803
H	-2.379143	2.110939	-1.663296
H	-4.228657	1.828340	-0.229519
H	-1.506487	-1.433285	-0.750160
H	-5.732896	0.365733	1.061066
H	-3.004513	-2.890510	0.537031
H	-5.126490	-2.002217	1.454580

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	1.802374
S1	C12	1.819348
O2	C10	1.221406
N3	C4	1.476481
N3	C9	1.459383
N3	C10	1.337762
C4	C6	1.524634
C4	H19	1.093758
C4	C5	1.539476
C5	C7	1.527254
C5	H20	1.091194
C5	C8	1.524506
C6	H23	1.090634
C6	H22	1.089846
C6	H21	1.089045
C7	H26	1.090942
C7	H25	1.092937
C7	H24	1.089783
C8	H27	1.092415
C8	H28	1.090957
C8	H29	1.091091
C9	H31	1.090555
C9	H30	1.090918
C9	C11	1.516515
C11	H34	1.090242
C11	H33	1.089970
C11	H32	1.089767
C12	C13	1.499476
C12	H35	1.089100
C12	H36	1.090396
C13	C14	1.391964
C13	C15	1.394371
C14	H37	1.083634
C14	C16	1.389025
C15	H38	1.082180
C15	C17	1.386593
C16	C18	1.387330
C16	H39	1.082296
C17	H40	1.082372
C17	C18	1.389739
C18	H41	1.082187

Solvation input


CPCM Dielectric	-0.02358979Eh
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	-1113.72510876	Eh
Nuclear Repulsion	1509.52968514	Eh
Electronic Energy	-2623.25479390	Eh
One Electron Energy	-4519.75482503	Eh
Two Electron Energy	1896.50003113	Eh
Potential Energy	-2223.37497721	Eh
Kinetic Energy	1109.64986845	Eh
Virial Ratio	2.00367255
Dispersion correction	-0.020627602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.02963	-19.14445	0.88517
y	-8.32732	8.91725	0.58993
z	7.74219	-6.57150	1.17069
μ [Debye]			4.02060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72510876	Eh
Final Single Point Energy	-1113.74573636
CPCM Dielectric	-0.02358979	Eh
Nuclear Repulsion	1509.52968514	Eh
Dispersion correction	-0.020627602	Eh

Report data

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