prosulfocarb_CONF164_gas

Title:	prosulfocarb_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366100
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_CONF164_gas
S	0.016805	-1.247859	-0.425828
O	-0.209307	1.367149	-0.727621
N	-1.803187	0.435044	0.569699
C	-2.448683	1.730002	0.739934
C	-2.385469	-0.699013	1.261545
C	-3.303909	2.172311	-0.442207
C	-3.707981	-1.181174	0.675788
C	-0.695165	0.389666	-0.204299
C	-3.971942	3.512249	-0.170180
C	-3.607544	-1.653431	-0.765692
C	1.500804	-0.821549	-1.389100
C	2.723888	-0.644834	-0.541576
C	3.595087	-1.709025	-0.335890
C	3.006776	0.579652	0.057640
C	4.726581	-1.559038	0.451737
C	4.137334	0.731173	0.844686
C	5.000117	-0.336981	1.046014
H	-1.689188	2.487048	0.944359
H	-3.070379	1.660274	1.636130
H	-2.533522	-0.413496	2.307312
H	-1.669264	-1.520969	1.281725
H	-2.677714	2.245093	-1.332261
H	-4.064061	1.416195	-0.652835
H	-4.066247	-1.996535	1.310149
H	-4.459396	-0.390680	0.759996
H	-4.577250	3.830120	-1.018386
H	-4.628059	3.466308	0.701041
H	-3.233250	4.293565	0.014914
H	-2.900937	-2.477432	-0.867739
H	-4.575382	-1.998049	-1.129632
H	-3.272612	-0.855698	-1.429078
H	1.628667	-1.647361	-2.089868
H	1.272262	0.073064	-1.967038
H	3.388620	-2.667094	-0.798624
H	2.335379	1.414612	-0.095100
H	5.395465	-2.396958	0.598926
H	4.347089	1.689401	1.301949
H	5.882887	-0.215878	1.660091

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	1.819859
S1	C8	1.799296
O2	C8	1.210536
N3	C4	1.456901
N3	C5	1.450444
N3	C8	1.352348
C4	H18	1.091669
C4	H19	1.092948
C4	C6	1.524633
C5	C7	1.524673
C5	H20	1.094106
C5	H21	1.090398
C6	C9	1.521743
C6	H22	1.090694
C6	H23	1.092660
C7	H25	1.093890
C7	H24	1.093427
C7	C10	1.520190
C9	H28	1.091046
C9	H27	1.091616
C9	H26	1.089446
C10	H31	1.090247
C10	H30	1.089919
C10	H29	1.090268
C11	C12	1.498486
C11	H32	1.090592
C11	H33	1.089301
C12	C13	1.390610
C12	C14	1.392283
C13	C15	1.386770
C13	H34	1.083812
C14	C16	1.385843
C14	H35	1.082248
C15	C17	1.386149
C15	H36	1.082211
C16	C17	1.387761
C16	H37	1.082260
C17	H38	1.082146

Total SCF energy

	Value	Units
Total Energy	-1074.40355627	Eh
Nuclear Repulsion	1336.08558686	Eh
Electronic Energy	-2410.48914313	Eh
One Electron Energy	-4120.23896283	Eh
Two Electron Energy	1709.74981970	Eh
Potential Energy	-2144.98637068	Eh
Kinetic Energy	1070.58281441	Eh
Virial Ratio	2.00356884
Dispersion correction	-0.016854714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01994	21.23585	-0.78409
y	5.67346	-6.00805	-0.33460
z	1.18127	-0.70439	0.47688
μ [Debye]			2.48287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40355627	Eh
Final Single Point Energy	-1074.42041099
Nuclear Repulsion	1336.08558686	Eh
Dispersion correction	-0.016854714	Eh

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