prosulfocarb_CONF207_water

Title:	prosulfocarb_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365923
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF207_water
S	-0.069036	-1.059487	-1.246176
O	-0.205294	1.580942	-1.215298
N	-2.121007	0.509904	-0.657375
C	-2.817105	1.777039	-0.448233
C	-2.798021	-0.721760	-0.271669
C	-2.610544	2.401433	0.925478
C	-2.524180	-1.186064	1.153655
C	-0.826502	0.549070	-1.012996
C	-3.328198	3.738206	1.026513
C	-3.207282	-2.515189	1.430633
C	1.634688	-0.598202	-1.690905
C	2.564056	-0.571360	-0.515347
C	2.742931	0.583100	0.243803
C	3.269691	-1.720089	-0.164584
C	3.609073	0.586333	1.328268
C	4.136514	-1.718512	0.919048
C	4.308570	-0.563873	1.670164
H	-3.878921	1.586584	-0.609435
H	-2.511178	2.479114	-1.224640
H	-2.546801	-1.514967	-0.981200
H	-3.867001	-0.550263	-0.402178
H	-2.984166	1.725693	1.697201
H	-1.543331	2.536697	1.115173
H	-1.447921	-1.280949	1.313302
H	-2.881012	-0.433255	1.859063
H	-2.931554	4.458671	0.309178
H	-4.396656	3.631744	0.830076
H	-3.219420	4.169640	2.021489
H	-4.287302	-2.444805	1.289990
H	-2.837717	-3.297939	0.765891
H	-3.030181	-2.842369	2.455074
H	1.945970	-1.360147	-2.405852
H	1.610726	0.352148	-2.221202
H	2.208861	1.488108	-0.015187
H	3.143648	-2.623115	-0.750399
H	3.741124	1.492223	1.905640
H	4.679867	-2.619149	1.174139
H	4.987410	-0.558468	2.513001

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	C11	1.820232
S1	C8	1.793205
O2	C8	1.221305
N3	C4	1.460796
N3	C5	1.457434
N3	C8	1.343035
C4	H19	1.090554
C4	H18	1.090739
C4	C6	1.523029
C5	C7	1.523849
C5	H20	1.093491
C5	H21	1.090487
C6	H23	1.092348
C6	H22	1.091684
C6	C9	1.520591
C7	H25	1.091628
C7	C10	1.519842
C7	H24	1.092165
C9	H27	1.091570
C9	H28	1.089929
C9	H26	1.091314
C10	H31	1.089904
C10	H29	1.091411
C10	H30	1.091402
C11	C12	1.498794
C11	H32	1.090232
C11	H33	1.088556
C12	C14	1.393030
C12	C13	1.393228
C13	C15	1.387904
C13	H34	1.082287
C14	C16	1.387675
C14	H35	1.083754
C15	C17	1.388943
C15	H36	1.082327
C16	C17	1.388153
C16	H37	1.082336
C17	H38	1.082232

Solvation input


CPCM Dielectric	-0.02381569Eh
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	-1074.41194208	Eh
Nuclear Repulsion	1335.77366090	Eh
Electronic Energy	-2410.18560298	Eh
One Electron Energy	-4120.28306543	Eh
Two Electron Energy	1710.09746244	Eh
Potential Energy	-2144.96972870	Eh
Kinetic Energy	1070.55778662	Eh
Virial Ratio	2.00360014
Dispersion correction	-0.016096111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.38635	17.19326	-1.19309
y	3.91548	-4.74290	-0.82742
z	10.20761	-9.64069	0.56693
μ [Debye]			3.96186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41194208	Eh
Final Single Point Energy	-1074.42803819
CPCM Dielectric	-0.02381569	Eh
Nuclear Repulsion	1335.7736609	Eh
Dispersion correction	-0.016096111	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License