esprocarb_CONF37_water

Title:	esprocarb_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367962
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_CONF37_water
S	-0.503429	1.708763	0.440328
O	0.509473	0.274774	-1.531090
N	1.828732	0.444483	0.304387
C	2.950887	-0.294222	-0.306999
C	2.626491	-1.779634	-0.542219
C	3.525448	0.418949	-1.527805
C	3.885444	-2.531624	-0.965762
C	2.030850	-2.425049	0.704055
C	2.054557	0.973005	1.644736
C	0.715722	0.683861	-0.398600
C	2.777506	2.308131	1.645766
C	-1.923127	1.562348	-0.687869
C	-2.852768	0.451897	-0.300462
C	-2.587484	-0.870276	-0.654157
C	-3.996861	0.729723	0.442427
C	-3.447239	-1.888498	-0.269749
C	-4.858996	-0.288510	0.827605
C	-4.585651	-1.602067	0.473544
H	3.727835	-0.270259	0.461901
H	1.900437	-1.862154	-1.354979
H	4.533060	0.057185	-1.728263
H	2.935076	0.265465	-2.429453
H	3.601001	1.491455	-1.346097
H	3.674399	-3.596896	-1.069477
H	4.275746	-2.186750	-1.923305
H	4.679906	-2.425169	-0.222672
H	1.093466	-1.957931	1.008375
H	1.820926	-3.480370	0.523533
H	2.723186	-2.368673	1.547760
H	1.106725	1.047402	2.178537
H	2.635899	0.231546	2.192821
H	2.917209	2.655234	2.669716
H	3.763045	2.226864	1.185404
H	2.212237	3.069286	1.107269
H	-1.547428	1.453605	-1.704154
H	-2.429229	2.526074	-0.629027
H	-1.706379	-1.107646	-1.236001
H	-4.216370	1.753677	0.721115
H	-3.229013	-2.909759	-0.554296
H	-5.744343	-0.053704	1.404201
H	-5.255263	-2.397948	0.772283

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	1.800154
S1	C12	1.819288
O2	C10	1.221648
N3	C9	1.458379
N3	C4	1.476045
N3	C10	1.338015
C4	H19	1.093357
C4	C5	1.538509
C4	C6	1.526139
C5	H20	1.092951
C5	C7	1.526381
C5	C8	1.524647
C6	H21	1.089192
C6	H23	1.090411
C6	H22	1.088607
C7	H24	1.090918
C7	H25	1.090029
C7	H26	1.093017
C8	H29	1.092861
C8	H28	1.091036
C8	H27	1.090641
C9	C11	1.518294
C9	H31	1.090008
C9	H30	1.090350
C11	H33	1.090791
C11	H32	1.090170
C11	H34	1.090351
C12	C13	1.499139
C12	H35	1.088949
C12	H36	1.090124
C13	C15	1.392128
C13	C14	1.394137
C14	H37	1.082235
C14	C16	1.386984
C15	H38	1.083666
C15	C17	1.388682
C16	H39	1.082388
C16	C18	1.389428
C17	H40	1.082329
C17	C18	1.387627
C18	H41	1.082151

Solvation input


CPCM Dielectric	-0.02350485Eh
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	-1113.72535185	Eh
Nuclear Repulsion	1498.17844799	Eh
Electronic Energy	-2611.90379984	Eh
One Electron Energy	-4497.04151621	Eh
Two Electron Energy	1885.13771637	Eh
Potential Energy	-2223.37861826	Eh
Kinetic Energy	1109.65326641	Eh
Virial Ratio	2.00366969
Dispersion correction	-0.019989573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.29512	-21.36536	0.92975
y	-7.62767	7.73272	0.10505
z	1.72955	-0.45600	1.27356
μ [Debye]			4.01687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72535185	Eh
Final Single Point Energy	-1113.74534142
CPCM Dielectric	-0.02350485	Eh
Nuclear Repulsion	1498.17844799	Eh
Dispersion correction	-0.019989573	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License