prosulfocarb_CONF144_octanol

Title:	prosulfocarb_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366029
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_CONF144_octanol
S	-0.057875	-0.874878	1.007695
O	-0.084594	1.758350	0.774176
N	-1.943684	0.715163	0.025035
C	-2.558334	1.989729	-0.340356
C	-2.655826	-0.507153	-0.316197
C	-3.158736	2.741095	0.841509
C	-2.327570	-1.022613	-1.711400
C	-0.715955	0.737606	0.566083
C	-4.255937	1.977103	1.565784
C	-3.106722	-2.287202	-2.036692
C	1.618308	-0.431208	1.562346
C	2.643088	-0.543782	0.473764
C	3.399868	-1.705642	0.346563
C	2.853233	0.494985	-0.431430
C	4.344212	-1.832120	-0.663219
C	3.796359	0.369934	-1.440923
C	4.543830	-0.794320	-1.562214
H	-3.338474	1.768204	-1.070150
H	-1.826146	2.616850	-0.850612
H	-3.723387	-0.295446	-0.241681
H	-2.463904	-1.278093	0.433728
H	-2.369149	3.013222	1.544593
H	-3.559901	3.682227	0.455976
H	-2.558337	-0.244955	-2.444802
H	-1.254599	-1.215009	-1.786131
H	-5.087002	1.738076	0.899213
H	-3.887892	1.041769	1.991031
H	-4.658268	2.567271	2.390368
H	-2.876779	-2.643786	-3.041044
H	-2.868263	-3.093217	-1.340350
H	-4.183999	-2.116724	-1.988388
H	1.582695	0.567074	1.994543
H	1.838501	-1.128548	2.370880
H	3.252415	-2.519920	1.046632
H	2.279510	1.408800	-0.346984
H	4.924913	-2.742100	-0.745316
H	3.949534	1.186705	-2.134898
H	5.279830	-0.889507	-2.350322

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	1.796718
S1	C11	1.820459
O2	C8	1.218129
N3	C4	1.461446
N3	C5	1.455212
N3	C8	1.341848
C4	H19	1.090753
C4	C6	1.523758
C4	H18	1.091005
C5	C7	1.523169
C5	H21	1.092506
C5	H20	1.090898
C6	H23	1.093297
C6	H22	1.091709
C6	C9	1.520562
C7	H24	1.093565
C7	C10	1.520552
C7	H25	1.092643
C9	H26	1.091842
C9	H27	1.091394
C9	H28	1.090920
C10	H29	1.090298
C10	H31	1.091752
C10	H30	1.091520
C11	C12	1.499286
C11	H32	1.088407
C11	H33	1.090181
C12	C14	1.393763
C12	C13	1.392413
C13	C15	1.388323
C13	H34	1.083922
C14	C16	1.387156
C14	H35	1.082288
C15	H36	1.082597
C15	C17	1.387468
C16	H37	1.082672
C16	C17	1.388853
C17	H38	1.082530

Solvation input


CPCM Dielectric	-0.01893702Eh
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	-1074.42284370	Eh
Nuclear Repulsion	1337.26274628	Eh
Electronic Energy	-2411.68558998	Eh
One Electron Energy	-4123.11993909	Eh
Two Electron Energy	1711.43434911	Eh
Potential Energy	-2144.97458971	Eh
Kinetic Energy	1070.55174601	Eh
Virial Ratio	2.00361598
Dispersion correction	-0.016423639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.29972	19.15167	-1.14804
y	1.25210	-1.92401	-0.67190
z	-5.06539	4.51416	-0.55123
μ [Debye]			3.65993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4228437	Eh
Final Single Point Energy	-1074.43926734
CPCM Dielectric	-0.01893702	Eh
Nuclear Repulsion	1337.26274628	Eh
Dispersion correction	-0.016423639	Eh

Report data

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