prosulfocarb_CONF16_octanol

Title:	prosulfocarb_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366021
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_CONF16_octanol
S	-0.216110	-1.641014	0.322493
O	-0.510050	0.584470	1.690586
N	-1.990341	0.332485	-0.003875
C	-2.572707	1.651500	0.228831
C	-2.550862	-0.426807	-1.110707
C	-2.017574	2.722134	-0.705043
C	-3.865496	-1.121947	-0.776054
C	-0.954556	-0.058972	0.757352
C	-0.514105	2.932438	-0.614141
C	-3.762094	-2.164992	0.323787
C	1.370721	-1.495026	1.203944
C	2.369981	-0.655578	0.465510
C	3.079406	-1.198911	-0.604597
C	2.606332	0.670458	0.819344
C	4.000007	-0.436332	-1.306593
C	3.525299	1.437226	0.114037
C	4.224042	0.887752	-0.950780
H	-2.415607	1.934371	1.268122
H	-3.652574	1.572254	0.089922
H	-1.821740	-1.154707	-1.468230
H	-2.707453	0.262190	-1.943603
H	-2.290882	2.486599	-1.737539
H	-2.535544	3.654717	-0.465274
H	-4.618591	-0.375603	-0.508631
H	-4.223480	-1.589888	-1.696787
H	-0.201893	3.738107	-1.280466
H	-0.201254	3.202312	0.395293
H	0.042517	2.041992	-0.911167
H	-3.073189	-2.967296	0.054898
H	-3.420018	-1.732680	1.265599
H	-4.735271	-2.620075	0.514657
H	1.186853	-1.131237	2.213349
H	1.719802	-2.525446	1.289886
H	2.912428	-2.231471	-0.889146
H	2.074711	1.108658	1.653402
H	4.546803	-0.876718	-2.130666
H	3.696691	2.466675	0.402380
H	4.942616	1.484844	-1.497582

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	1.821071
S1	C8	1.799239
O2	C8	1.217591
N3	C8	1.343710
N3	C4	1.460515
N3	C5	1.454574
C4	H18	1.088495
C4	H19	1.091645
C4	C6	1.525303
C5	H20	1.090541
C5	C7	1.524295
C5	H21	1.092224
C6	H23	1.093386
C6	C9	1.520825
C6	H22	1.093719
C7	H24	1.093479
C7	H25	1.093101
C7	C10	1.519304
C9	H26	1.091131
C9	H28	1.091305
C9	H27	1.090718
C10	H30	1.091293
C10	H31	1.091149
C10	H29	1.091138
C11	H33	1.091334
C11	H32	1.088599
C11	C12	1.499493
C12	C14	1.392635
C12	C13	1.394139
C13	C15	1.386301
C13	H34	1.083988
C14	C16	1.389205
C14	H35	1.081801
C15	H36	1.082600
C15	C17	1.389242
C16	H37	1.082720
C16	C17	1.387083
C17	H38	1.082525

Solvation input


CPCM Dielectric	-0.01922614Eh
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	-1074.42127118	Eh
Nuclear Repulsion	1376.92856637	Eh
Electronic Energy	-2451.34983754	Eh
One Electron Energy	-4202.73513262	Eh
Two Electron Energy	1751.38529508	Eh
Potential Energy	-2144.97071706	Eh
Kinetic Energy	1070.54944589	Eh
Virial Ratio	2.00361667
Dispersion correction	-0.018515966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.98780	13.08565	-0.90215
y	6.29878	-6.36956	-0.07078
z	-5.50505	4.26648	-1.23857
μ [Debye]			3.89892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42127118	Eh
Final Single Point Energy	-1074.43978714
CPCM Dielectric	-0.01922614	Eh
Nuclear Repulsion	1376.92856637	Eh
Dispersion correction	-0.018515966	Eh

Report data

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