prosulfocarb_CONF3_octanol

Title:	prosulfocarb_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365995
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_CONF3_octanol
S	-0.175155	-1.493079	0.455534
O	-0.428289	0.765784	1.794034
N	-2.004343	0.415060	0.202196
C	-2.661062	1.692851	0.454624
C	-2.614778	-0.446196	-0.797474
C	-2.289628	2.761442	-0.568067
C	-3.606293	-1.442804	-0.208732
C	-0.909971	0.085253	0.906271
C	-0.803844	3.080645	-0.629501
C	-4.234047	-2.308585	-1.288853
C	1.432052	-1.360191	1.301022
C	2.460655	-0.652733	0.471069
C	2.610033	0.731748	0.526605
C	3.275938	-1.379392	-0.393663
C	3.543898	1.373284	-0.274694
C	4.214457	-0.739699	-1.190922
C	4.348307	0.640962	-1.137190
H	-2.415238	2.029863	1.459845
H	-3.739687	1.524421	0.436371
H	-1.841660	-0.964816	-1.368975
H	-3.124822	0.197297	-1.516637
H	-2.641005	2.460247	-1.559231
H	-2.851642	3.663421	-0.311759
H	-3.100630	-2.074559	0.525892
H	-4.385358	-0.898082	0.331443
H	-0.613178	3.880046	-1.346684
H	-0.419622	3.408833	0.337278
H	-0.214614	2.219117	-0.948528
H	-4.945736	-3.015695	-0.862122
H	-4.771075	-1.704717	-2.022890
H	-3.478998	-2.886236	-1.825331
H	1.279146	-0.887446	2.269413
H	1.729179	-2.392751	1.485604
H	1.993941	1.314831	1.197808
H	3.175379	-2.457618	-0.443534
H	3.644932	2.449885	-0.220616
H	4.841753	-1.321075	-1.854730
H	5.078216	1.142590	-1.759629

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	1.820885
S1	C8	1.798402
O2	C8	1.217893
N3	C8	1.342440
N3	C4	1.458681
N3	C5	1.453868
C4	H18	1.088336
C4	H19	1.091849
C4	C6	1.525040
C5	C7	1.524122
C5	H20	1.092379
C5	H21	1.091523
C6	H23	1.093215
C6	C9	1.520927
C6	H22	1.093888
C7	H24	1.092924
C7	H25	1.093368
C7	C10	1.519971
C9	H26	1.090755
C9	H27	1.090869
C9	H28	1.091421
C10	H29	1.090232
C10	H31	1.091599
C10	H30	1.091726
C11	H33	1.090200
C11	H32	1.088416
C11	C12	1.499114
C12	C14	1.393012
C12	C13	1.393623
C13	H34	1.081697
C13	C15	1.387715
C14	C16	1.387677
C14	H35	1.084053
C15	C17	1.388261
C15	H36	1.082683
C16	C17	1.388174
C16	H37	1.082654
C17	H38	1.082510

Solvation input


CPCM Dielectric	-0.01911594Eh
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	-1074.42282370	Eh
Nuclear Repulsion	1356.90844952	Eh
Electronic Energy	-2431.33127322	Eh
One Electron Energy	-4162.52259057	Eh
Two Electron Energy	1731.19131735	Eh
Potential Energy	-2144.97915877	Eh
Kinetic Energy	1070.55633507	Eh
Virial Ratio	2.00361166
Dispersion correction	-0.017353433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.75580	14.74551	-1.01029
y	5.36206	-5.55292	-0.19086
z	-7.80880	6.70084	-1.10796
μ [Debye]			3.84197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4228237	Eh
Final Single Point Energy	-1074.44017714
CPCM Dielectric	-0.01911594	Eh
Nuclear Repulsion	1356.90844952	Eh
Dispersion correction	-0.017353433	Eh

Report data

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