prosulfocarb_CONF209_octanol

Title:	prosulfocarb_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366009
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_CONF209_octanol
S	-0.232685	-1.818788	0.418820
O	-0.382193	0.472108	1.697614
N	-1.807687	0.300343	-0.044568
C	-2.251434	1.680441	0.143553
C	-2.440894	-0.458195	-1.111342
C	-1.233986	2.720508	-0.317409
C	-3.836302	-0.955416	-0.753234
C	-0.848653	-0.163755	0.770028
C	-0.736947	2.514029	-1.739215
C	-3.874718	-1.914878	0.424130
C	1.409839	-1.677604	1.191656
C	2.288657	-0.672712	0.506226
C	2.672822	-0.855550	-0.821610
C	2.725130	0.464362	1.178551
C	3.466984	0.081827	-1.463664
C	3.519345	1.406350	0.536356
C	3.887619	1.221339	-0.787868
H	-2.516778	1.849183	1.188785
H	-3.171776	1.796421	-0.429583
H	-1.805104	-1.297849	-1.393960
H	-2.496473	0.183062	-1.993016
H	-1.717435	3.697658	-0.233653
H	-0.384225	2.744444	0.366545
H	-4.489861	-0.100783	-0.556103
H	-4.241877	-1.444535	-1.642672
H	-1.556599	2.513891	-2.460651
H	-0.050573	3.311482	-2.027092
H	-0.195342	1.572265	-1.846191
H	-3.507336	-1.451819	1.341493
H	-4.896268	-2.244328	0.618943
H	-3.274222	-2.806691	0.236643
H	1.303341	-1.467938	2.254738
H	1.821382	-2.685400	1.102287
H	2.341874	-1.735741	-1.360692
H	2.440417	0.619187	2.211676
H	3.756894	-0.075110	-2.494957
H	3.843753	2.289279	1.072461
H	4.501325	1.957340	-1.291401

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	1.820740
S1	C8	1.800527
O2	C8	1.217507
N3	C4	1.461838
N3	C5	1.454076
N3	C8	1.341156
C4	C6	1.526246
C4	H18	1.091509
C4	H19	1.090397
C5	H20	1.090468
C5	C7	1.524019
C5	H21	1.091627
C6	H23	1.091082
C6	H22	1.093417
C6	C9	1.520268
C7	H24	1.093800
C7	H25	1.093082
C7	C10	1.519286
C9	H26	1.091925
C9	H27	1.090832
C9	H28	1.091650
C10	H31	1.091365
C10	H29	1.091306
C10	H30	1.090896
C11	H33	1.092249
C11	H32	1.088781
C11	C12	1.500648
C12	C14	1.391211
C12	C13	1.394332
C13	C15	1.386219
C13	H34	1.083915
C14	C16	1.389436
C14	H35	1.082765
C15	H36	1.082701
C15	C17	1.390008
C16	H37	1.082688
C16	C17	1.386876
C17	H38	1.082533

Solvation input


CPCM Dielectric	-0.02017852Eh
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	-1074.41978695	Eh
Nuclear Repulsion	1391.58410048	Eh
Electronic Energy	-2466.00388742	Eh
One Electron Energy	-4232.11244391	Eh
Two Electron Energy	1766.10855648	Eh
Potential Energy	-2144.97052100	Eh
Kinetic Energy	1070.55073405	Eh
Virial Ratio	2.00361408
Dispersion correction	-0.018898483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.71123	12.87854	-0.83269
y	6.72449	-6.73060	-0.00611
z	-7.31015	6.01358	-1.29657
μ [Debye]			3.91677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41978695	Eh
Final Single Point Energy	-1074.43868543
CPCM Dielectric	-0.02017852	Eh
Nuclear Repulsion	1391.58410048	Eh
Dispersion correction	-0.018898483	Eh

Report data

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