prosulfocarb_CONF231_water

Title:	prosulfocarb_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365908
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_CONF231_water
S	-0.275492	-1.755007	1.017849
O	-0.367710	0.681398	2.006284
N	-1.721761	0.355560	0.228334
C	-2.090620	1.771222	0.207525
C	-2.287228	-0.507886	-0.799843
C	-0.988986	2.673519	-0.342801
C	-3.542643	-1.236694	-0.342822
C	-0.823869	-0.043911	1.135697
C	-0.421768	2.216927	-1.678208
C	-4.124118	-2.095613	-1.453878
C	1.467772	-1.497130	1.495852
C	2.174871	-0.575966	0.546612
C	2.398624	-0.956494	-0.776236
C	2.590192	0.686095	0.959587
C	3.016561	-0.091499	-1.665867
C	3.202605	1.557977	0.067209
C	3.414640	1.173448	-1.248245
H	-2.379429	2.095980	1.207951
H	-2.982387	1.854317	-0.413111
H	-1.533896	-1.220830	-1.137616
H	-2.519411	0.118146	-1.661785
H	-1.416659	3.674093	-0.444035
H	-0.179002	2.761574	0.383330
H	-3.310294	-1.858725	0.526218
H	-4.283189	-0.504033	-0.011155
H	0.054641	1.237405	-1.603407
H	-1.194298	2.154416	-2.446827
H	0.336906	2.915545	-2.032509
H	-5.022884	-2.614118	-1.120364
H	-4.395478	-1.492630	-2.322171
H	-3.411538	-2.852040	-1.786982
H	1.524230	-1.145698	2.524781
H	1.895184	-2.501286	1.468812
H	2.081528	-1.936008	-1.114223
H	2.436279	0.992691	1.986262
H	3.186269	-0.402944	-2.688410
H	3.514627	2.537991	0.404181
H	3.889505	1.852166	-1.944663

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	1.825913
S1	C8	1.800682
O2	C8	1.221506
N3	C8	1.337570
N3	C4	1.463075
N3	C5	1.456860
C4	H19	1.089652
C4	H18	1.090748
C4	C6	1.526629
C5	C7	1.521873
C5	H20	1.090820
C5	H21	1.090307
C6	C9	1.521027
C6	H22	1.092841
C6	H23	1.091373
C7	H24	1.093681
C7	H25	1.093254
C7	C10	1.519967
C9	H27	1.091552
C9	H28	1.090496
C9	H26	1.091799
C10	H29	1.089890
C10	H31	1.091288
C10	H30	1.091402
C11	C12	1.499863
C11	H32	1.088755
C11	H33	1.091669
C12	C14	1.391344
C12	C13	1.394559
C13	C15	1.386184
C13	H34	1.083620
C14	C16	1.389808
C14	H35	1.082475
C15	H36	1.082309
C15	C17	1.390311
C16	H37	1.082282
C16	C17	1.386810
C17	H38	1.082198

Solvation input


CPCM Dielectric	-0.02533970Eh
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	-1074.40815926	Eh
Nuclear Repulsion	1401.87328326	Eh
Electronic Energy	-2476.28144252	Eh
One Electron Energy	-4252.65264885	Eh
Two Electron Energy	1776.37120633	Eh
Potential Energy	-2144.96580750	Eh
Kinetic Energy	1070.55764824	Eh
Virial Ratio	2.00359673
Dispersion correction	-0.019994895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.49465	11.79662	-0.69803
y	5.20233	-5.32459	-0.12225
z	-12.15917	10.51174	-1.64743
μ [Debye]			4.55842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40815926	Eh
Final Single Point Energy	-1074.42815415
CPCM Dielectric	-0.0253397	Eh
Nuclear Repulsion	1401.87328326	Eh
Dispersion correction	-0.019994895	Eh

Report data

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