prosulfocarb_CONF154_water

Title:	prosulfocarb_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365942
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_CONF154_water
S	-0.295637	-1.461442	-1.625488
O	-0.355727	1.165422	-1.700572
N	-2.055310	0.235819	-0.539732
C	-2.603942	1.559902	-0.249351
C	-2.676634	-0.902341	0.126575
C	-1.868465	2.346777	0.829450
C	-2.388047	-0.990478	1.620178
C	-0.923200	0.179303	-1.256160
C	-2.489396	3.723871	1.007295
C	-0.912987	-1.084608	1.973565
C	1.452441	-1.054094	-1.930375
C	2.172582	-0.704607	-0.662733
C	2.434720	-1.690114	0.287958
C	2.564919	0.603447	-0.397217
C	3.065912	-1.373820	1.480262
C	3.197598	0.923172	0.798581
C	3.445837	-0.062347	1.741875
H	-3.642122	1.410551	0.050757
H	-2.632285	2.140398	-1.173467
H	-2.371673	-1.826944	-0.360788
H	-3.753393	-0.824900	-0.032718
H	-1.904445	1.804198	1.775868
H	-0.813952	2.451285	0.568976
H	-2.845457	-0.143115	2.136189
H	-2.910956	-1.877222	1.986569
H	-1.988083	4.280822	1.798769
H	-2.417441	4.314167	0.092441
H	-3.545466	3.654015	1.273802
H	-0.453796	-1.973414	1.540605
H	-0.349277	-0.218565	1.622677
H	-0.781283	-1.136887	3.054839
H	1.857772	-1.964208	-2.375868
H	1.523921	-0.266451	-2.678093
H	2.135857	-2.713794	0.095627
H	2.383337	1.379512	-1.129411
H	3.263058	-2.150825	2.207207
H	3.494843	1.945922	0.990495
H	3.935930	0.186222	2.674243

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	1.820622
S1	C8	1.795072
O2	C8	1.221457
N3	C5	1.457881
N3	C8	1.340946
N3	C4	1.462366
C4	H18	1.090957
C4	C6	1.524438
C4	H19	1.091682
C5	C7	1.523778
C5	H21	1.091229
C5	H20	1.088767
C6	H22	1.091510
C6	C9	1.521043
C6	H23	1.091222
C7	C10	1.519719
C7	H24	1.092481
C7	H25	1.092699
C9	H26	1.089927
C9	H28	1.091416
C9	H27	1.091139
C10	H31	1.090519
C10	H29	1.090086
C10	H30	1.091294
C11	H33	1.088381
C11	H32	1.091359
C11	C12	1.499220
C12	C13	1.394186
C12	C14	1.391198
C13	H34	1.083619
C13	C15	1.385653
C14	C16	1.390122
C14	H35	1.082292
C15	H36	1.082152
C15	C17	1.390232
C16	H37	1.082221
C16	C17	1.386605
C17	H38	1.082260

Solvation input


CPCM Dielectric	-0.02453246Eh
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	-1074.41063876	Eh
Nuclear Repulsion	1398.01384527	Eh
Electronic Energy	-2472.42448404	Eh
One Electron Energy	-4244.97993773	Eh
Two Electron Energy	1772.55545369	Eh
Potential Energy	-2144.97727073	Eh
Kinetic Energy	1070.56663197	Eh
Virial Ratio	2.00359063
Dispersion correction	-0.019809509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92310	9.96398	-0.95912
y	7.90307	-8.64322	-0.74015
z	13.90331	-12.65396	1.24936
μ [Debye]			4.42348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41063876	Eh
Final Single Point Energy	-1074.43044827
CPCM Dielectric	-0.02453246	Eh
Nuclear Repulsion	1398.01384527	Eh
Dispersion correction	-0.019809509	Eh

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