prosulfocarb_CONF56_octanol

Title:	prosulfocarb_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365978
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_CONF56_octanol
S	-0.075604	-0.765150	1.381196
O	-0.176022	1.754515	0.595807
N	-1.984637	0.521965	0.041657
C	-2.672809	1.698049	-0.479516
C	-2.714963	-0.735206	-0.019700
C	-3.427211	2.465405	0.598711
C	-2.688050	-1.386539	-1.397408
C	-0.770777	0.690969	0.588590
C	-4.160911	3.665574	0.022185
C	-1.302002	-1.778516	-1.882089
C	1.624001	-0.200979	1.706895
C	2.559627	-0.549972	0.589689
C	2.763626	0.319685	-0.479511
C	3.223323	-1.774567	0.594645
C	3.611308	-0.031119	-1.521111
C	4.070736	-2.126624	-0.446040
C	4.265637	-1.255922	-1.509775
H	-3.370252	1.357347	-1.246613
H	-1.957721	2.349188	-0.982838
H	-3.748457	-0.530675	0.269633
H	-2.337924	-1.431665	0.729644
H	-4.139996	1.795630	1.087996
H	-2.727217	2.795902	1.369716
H	-3.326205	-2.272574	-1.345707
H	-3.159645	-0.720942	-2.125987
H	-4.888405	3.364962	-0.734450
H	-4.701642	4.207070	0.799068
H	-3.469227	4.368599	-0.445979
H	-0.831537	-2.502955	-1.216482
H	-1.356814	-2.228820	-2.874218
H	-0.636344	-0.916930	-1.955800
H	1.603149	0.867831	1.913854
H	1.914007	-0.706560	2.628700
H	2.259610	1.277774	-0.498016
H	3.075266	-2.459510	1.421698
H	3.762618	0.656531	-2.343616
H	4.580279	-3.081687	-0.425127
H	4.927097	-1.528243	-2.322297

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	C8	1.797713
S1	C11	1.820172
O2	C8	1.218571
N3	C5	1.455204
N3	C4	1.458895
N3	C8	1.342071
C4	H18	1.091303
C4	H19	1.090260
C4	C6	1.523329
C5	H21	1.090289
C5	H20	1.092546
C5	C7	1.524152
C6	C9	1.520231
C6	H23	1.092551
C6	H22	1.093646
C7	H24	1.093148
C7	H25	1.093731
C7	C10	1.519767
C9	H27	1.090484
C9	H28	1.091718
C9	H26	1.091839
C10	H29	1.090496
C10	H30	1.090916
C10	H31	1.091267
C11	C12	1.498446
C11	H32	1.088863
C11	H33	1.090615
C12	C13	1.393236
C12	C14	1.392893
C13	C15	1.388005
C13	H34	1.082732
C14	H35	1.084013
C14	C16	1.387472
C15	H36	1.082715
C15	C17	1.388675
C16	H37	1.082690
C16	C17	1.388395
C17	H38	1.082534

Solvation input


CPCM Dielectric	-0.01935931Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.42237122	Eh
Nuclear Repulsion	1348.08722026	Eh
Electronic Energy	-2422.50959149	Eh
One Electron Energy	-4144.88222113	Eh
Two Electron Energy	1722.37262964	Eh
Potential Energy	-2144.97108804	Eh
Kinetic Energy	1070.54871681	Eh
Virial Ratio	2.00361838
Dispersion correction	-0.016975496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.46645	16.28520	-1.18125
y	4.14579	-4.99630	-0.85051
z	-8.00131	7.60542	-0.39590
μ [Debye]			3.83420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42237122	Eh
Final Single Point Energy	-1074.43934672
CPCM Dielectric	-0.01935931	Eh
Nuclear Repulsion	1348.08722026	Eh
Dispersion correction	-0.016975496	Eh

Report data

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