prosulfocarb_CONF19_water

Title:	prosulfocarb_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365930
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_CONF19_water
S	-0.133565	-1.279147	0.405953
O	-0.477256	1.028372	1.654942
N	-2.115641	0.459552	0.194835
C	-2.914190	1.645382	0.494850
C	-2.673071	-0.465020	-0.782666
C	-2.744497	2.768851	-0.518909
C	-3.530204	-1.565940	-0.174233
C	-0.952921	0.261101	0.831338
C	-1.338422	3.341302	-0.600870
C	-4.081097	-2.485148	-1.252499
C	1.427652	-1.133220	1.327208
C	2.562149	-0.648003	0.475906
C	2.697549	0.701844	0.154689
C	3.500093	-1.551675	-0.015006
C	3.750079	1.135058	-0.637497
C	4.554707	-1.119699	-0.809006
C	4.683024	0.225738	-1.121771
H	-2.672612	1.997929	1.496114
H	-3.959809	1.332322	0.521792
H	-1.872190	-0.893102	-1.389836
H	-3.275007	0.124519	-1.476667
H	-3.061106	2.422115	-1.506443
H	-3.446427	3.558049	-0.238096
H	-2.939686	-2.143967	0.540344
H	-4.351259	-1.115535	0.389624
H	-1.303771	4.165164	-1.314486
H	-1.004973	3.728019	0.363007
H	-0.612094	2.598741	-0.934381
H	-4.697969	-1.936548	-1.966359
H	-3.276634	-2.965239	-1.812443
H	-4.698666	-3.273373	-0.822345
H	1.255382	-0.490934	2.189535
H	1.631604	-2.135556	1.703799
H	1.979339	1.420940	0.528349
H	3.406005	-2.603591	0.227576
H	3.845548	2.186810	-0.874434
H	5.276336	-1.835861	-1.180269
H	5.506002	0.565717	-1.736839

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	1.818627
S1	C8	1.795734
O2	C8	1.222001
N3	C4	1.460781
N3	C5	1.456389
N3	C8	1.340312
C4	H18	1.088659
C4	H19	1.091811
C4	C6	1.522723
C5	H21	1.091568
C5	C7	1.522134
C5	H20	1.092392
C6	H23	1.092884
C6	C9	1.520350
C6	H22	1.093476
C7	H24	1.092450
C7	H25	1.093129
C7	C10	1.520225
C9	H27	1.090778
C9	H26	1.090503
C9	H28	1.090953
C10	H31	1.089827
C10	H30	1.091414
C10	H29	1.091370
C11	H33	1.089998
C11	H32	1.088952
C11	C12	1.499078
C12	C14	1.391890
C12	C13	1.394131
C13	H34	1.082842
C13	C15	1.386742
C14	C16	1.388974
C14	H35	1.083617
C15	C17	1.389881
C15	H36	1.082329
C16	C17	1.387259
C16	H37	1.082346
C17	H38	1.082214

Solvation input


CPCM Dielectric	-0.02429575Eh
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	-1074.41215277	Eh
Nuclear Repulsion	1340.32302451	Eh
Electronic Energy	-2414.73517727	Eh
One Electron Energy	-4129.37156173	Eh
Two Electron Energy	1714.63638446	Eh
Potential Energy	-2144.96443457	Eh
Kinetic Energy	1070.55228180	Eh
Virial Ratio	2.00360550
Dispersion correction	-0.016600229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.10822	15.95327	-1.15495
y	4.47325	-4.94356	-0.47031
z	-7.08633	6.04039	-1.04594
μ [Debye]			4.13704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41215277	Eh
Final Single Point Energy	-1074.428753
CPCM Dielectric	-0.02429575	Eh
Nuclear Repulsion	1340.32302451	Eh
Dispersion correction	-0.016600229	Eh

Report data

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