prosulfocarb_CONF24_water

Title:	prosulfocarb_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365904
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_CONF24_water
S	-0.153823	-0.500801	1.546913
O	-0.221007	1.913944	0.493401
N	-1.965715	0.586638	-0.075323
C	-2.669948	1.676328	-0.748884
C	-2.599587	-0.723348	-0.166902
C	-3.765921	2.300501	0.105243
C	-2.332744	-1.434924	-1.487347
C	-0.801875	0.840086	0.539870
C	-3.269448	2.993400	1.364972
C	-0.875581	-1.789363	-1.737127
C	1.589138	0.001128	1.698173
C	2.407532	-0.475023	0.536548
C	2.644632	0.343311	-0.565291
C	2.921898	-1.770309	0.533161
C	3.378234	-0.125351	-1.647831
C	3.655783	-2.239284	-0.546321
C	3.885108	-1.417541	-1.642789
H	-3.107022	1.271920	-1.663007
H	-1.953098	2.433775	-1.060558
H	-3.673600	-0.576266	-0.041306
H	-2.296174	-1.355476	0.666784
H	-4.291952	3.020949	-0.526329
H	-4.503389	1.537183	0.368958
H	-2.936165	-2.346007	-1.483424
H	-2.713454	-0.828246	-2.313290
H	-4.101771	3.442706	1.907863
H	-2.780657	2.298762	2.049949
H	-2.561309	3.790250	1.132557
H	-0.235890	-0.905975	-1.776831
H	-0.482325	-2.444337	-0.959500
H	-0.768290	-2.306499	-2.691356
H	1.639950	1.080013	1.831847
H	1.927073	-0.459365	2.626982
H	2.259390	1.354766	-0.579301
H	2.746541	-2.416966	1.384972
H	3.556618	0.523737	-2.495399
H	4.052054	-3.246389	-0.530487
H	4.459610	-1.780898	-2.484924

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	1.820089
S1	C8	1.797800
O2	C8	1.221777
N3	C5	1.458165
N3	C8	1.340605
N3	C4	1.461866
C4	H18	1.090963
C4	H19	1.088458
C4	C6	1.523247
C5	H20	1.091289
C5	H21	1.089347
C5	C7	1.523522
C6	H23	1.093645
C6	H22	1.092995
C6	C9	1.521023
C7	C10	1.520310
C7	H25	1.093243
C7	H24	1.092797
C9	H27	1.091161
C9	H26	1.090582
C9	H28	1.091076
C10	H31	1.090639
C10	H29	1.091401
C10	H30	1.090112
C11	C12	1.498620
C11	H32	1.088321
C11	H33	1.090385
C12	C13	1.392816
C12	C14	1.393682
C13	C15	1.389140
C13	H34	1.082427
C14	C16	1.387013
C14	H35	1.083742
C15	H36	1.082362
C15	C17	1.388057
C16	H37	1.082378
C16	C17	1.389278
C17	H38	1.082253

Solvation input


CPCM Dielectric	-0.02451438Eh
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	-1074.40986357	Eh
Nuclear Repulsion	1376.14696966	Eh
Electronic Energy	-2450.55683324	Eh
One Electron Energy	-4201.22568044	Eh
Two Electron Energy	1750.66884720	Eh
Potential Energy	-2144.95900538	Eh
Kinetic Energy	1070.54914181	Eh
Virial Ratio	2.00360630
Dispersion correction	-0.018689593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.65489	13.48438	-1.17050
y	1.76785	-2.88291	-1.11506
z	-6.61819	6.01133	-0.60685
μ [Debye]			4.38908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40986357	Eh
Final Single Point Energy	-1074.42855317
CPCM Dielectric	-0.02451438	Eh
Nuclear Repulsion	1376.14696966	Eh
Dispersion correction	-0.018689593	Eh

Report data

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