prosulfocarb_CONF112_water

Title:	prosulfocarb_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365957
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_CONF112_water
S	-0.187142	-1.876776	0.107014
O	-0.338842	-0.024175	-1.750032
N	-1.856219	0.190074	-0.078371
C	-2.321416	1.484401	-0.571001
C	-2.468181	-0.317820	1.142895
C	-1.696151	2.654492	0.181569
C	-3.459916	-1.452720	0.916702
C	-0.834602	-0.411857	-0.703411
C	-0.176306	2.713185	0.120486
C	-4.609326	-1.091417	-0.009930
C	1.474607	-1.910627	-0.634289
C	2.312606	-0.732666	-0.232556
C	2.676250	-0.545893	1.100583
C	2.730425	0.199180	-1.177378
C	3.433180	0.551985	1.479687
C	3.486076	1.302440	-0.799362
C	3.835946	1.484667	0.530537
H	-3.406014	1.516174	-0.464463
H	-2.111290	1.560557	-1.636148
H	-2.982667	0.521139	1.612302
H	-1.693721	-0.623949	1.849439
H	-2.117468	3.569366	-0.242700
H	-2.020238	2.629660	1.225808
H	-2.942671	-2.336304	0.533942
H	-3.851116	-1.734084	1.897378
H	0.289021	1.850729	0.601800
H	0.186698	2.761825	-0.906969
H	0.190106	3.599620	0.639187
H	-4.263094	-0.869952	-1.020159
H	-5.317116	-1.917243	-0.085831
H	-5.158015	-0.220639	0.353418
H	1.900533	-2.841471	-0.255557
H	1.398814	-2.008348	-1.715703
H	2.361997	-1.263515	1.849530
H	2.463188	0.065499	-2.218062
H	3.711410	0.679823	2.517915
H	3.795456	2.021506	-1.546733
H	4.422568	2.344392	0.827113

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	1.819914
S1	C8	1.794988
O2	C8	1.221266
N3	C4	1.460950
N3	C8	1.340409
N3	C5	1.457376
C4	H19	1.088343
C4	H18	1.090281
C4	C6	1.525264
C5	H21	1.092112
C5	C7	1.524041
C5	H20	1.090363
C6	H22	1.092935
C6	H23	1.093656
C6	C9	1.522204
C7	H24	1.093055
C7	H25	1.092670
C7	C10	1.519977
C9	H27	1.090780
C9	H26	1.091798
C9	H28	1.090447
C10	H31	1.091483
C10	H29	1.090636
C10	H30	1.090283
C11	H32	1.091477
C11	H33	1.088462
C11	C12	1.500408
C12	C13	1.394411
C12	C14	1.391258
C13	C15	1.386362
C13	H34	1.083816
C14	H35	1.082732
C14	C16	1.389636
C15	H36	1.082438
C15	C17	1.390324
C16	C17	1.387172
C16	H37	1.082282
C17	H38	1.082224

Solvation input


CPCM Dielectric	-0.02552122Eh
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	-1074.40940567	Eh
Nuclear Repulsion	1394.99448537	Eh
Electronic Energy	-2469.40389104	Eh
One Electron Energy	-4239.14711497	Eh
Two Electron Energy	1769.74322393	Eh
Potential Energy	-2144.96893138	Eh
Kinetic Energy	1070.55952571	Eh
Virial Ratio	2.00359614
Dispersion correction	-0.019468176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.21413	13.29575	-0.91838
y	8.88978	-8.63567	0.25411
z	3.99441	-2.57547	1.41894
μ [Debye]			4.34445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40940567	Eh
Final Single Point Energy	-1074.42887385
CPCM Dielectric	-0.02552122	Eh
Nuclear Repulsion	1394.99448537	Eh
Dispersion correction	-0.019468176	Eh

Report data

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