prosulfocarb_CONF143_octanol

Title:	prosulfocarb_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366030
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_CONF143_octanol
S	-0.148627	-1.266553	-1.370900
O	-0.405496	1.358679	-1.466420
N	-2.168036	0.281386	-0.561226
C	-2.857459	1.551672	-0.348998
C	-2.842450	-0.928589	-0.114966
C	-2.341322	2.367726	0.831161
C	-2.860386	-1.108836	1.397965
C	-0.947177	0.324673	-1.117322
C	-3.091901	3.684994	0.952883
C	-1.482804	-1.223557	2.029807
C	1.532156	-0.729255	-1.819420
C	2.434934	-0.617371	-0.627510
C	3.244712	-1.689883	-0.262598
C	2.471066	0.542230	0.145591
C	4.072060	-1.609945	0.849169
C	3.295328	0.622564	1.258524
C	4.098496	-0.452947	1.615075
H	-3.912744	1.317999	-0.198692
H	-2.800806	2.146892	-1.262908
H	-2.391761	-1.802508	-0.585627
H	-3.867178	-0.890015	-0.490940
H	-2.450898	1.793423	1.753987
H	-1.275058	2.565621	0.709744
H	-3.417277	-0.288434	1.858454
H	-3.437702	-2.013872	1.604429
H	-2.977748	4.292579	0.053058
H	-4.160508	3.526171	1.110980
H	-2.720698	4.272379	1.793230
H	-0.935152	-2.083105	1.641944
H	-0.873816	-0.336476	1.848017
H	-1.563512	-1.344569	3.110911
H	1.895390	-1.490250	-2.510695
H	1.458250	0.205027	-2.373153
H	3.230586	-2.597218	-0.855439
H	1.853944	1.389903	-0.122837
H	4.697988	-2.452211	1.115534
H	3.312978	1.531224	1.846869
H	4.743776	-0.387402	2.481788

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	1.798328
S1	C11	1.820684
O2	C8	1.218383
N3	C8	1.342242
N3	C5	1.455342
N3	C4	1.460812
C4	H18	1.091248
C4	C6	1.524833
C4	H19	1.092121
C5	C7	1.523736
C5	H20	1.090127
C5	H21	1.092205
C6	H22	1.092446
C6	C9	1.520980
C6	H23	1.091249
C7	H24	1.093269
C7	H25	1.093166
C7	C10	1.519907
C9	H28	1.090411
C9	H27	1.091852
C9	H26	1.091730
C10	H31	1.090845
C10	H29	1.090497
C10	H30	1.091250
C11	C12	1.499392
C11	H32	1.090373
C11	H33	1.088561
C12	C13	1.392546
C12	C14	1.394154
C13	C15	1.388136
C13	H34	1.083936
C14	C16	1.387257
C14	H35	1.082332
C15	C17	1.387788
C15	H36	1.082658
C16	C17	1.388860
C16	H37	1.082647
C17	H38	1.082531

Solvation input


CPCM Dielectric	-0.01884437Eh
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	-1074.42171112	Eh
Nuclear Repulsion	1363.56889298	Eh
Electronic Energy	-2437.99060409	Eh
One Electron Energy	-4175.80402889	Eh
Two Electron Energy	1737.81342480	Eh
Potential Energy	-2144.97170640	Eh
Kinetic Energy	1070.54999529	Eh
Virial Ratio	2.00361657
Dispersion correction	-0.017834726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.59605	13.53689	-1.05915
y	6.85714	-7.55804	-0.70090
z	12.17005	-11.38114	0.78891
μ [Debye]			3.80033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42171112	Eh
Final Single Point Energy	-1074.43954584
CPCM Dielectric	-0.01884437	Eh
Nuclear Repulsion	1363.56889298	Eh
Dispersion correction	-0.017834726	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License