prosulfocarb_CONF25_octanol

Title:	prosulfocarb_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366002
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_CONF25_octanol
S	-0.237490	-1.786206	-0.037051
O	-0.419210	0.232852	-1.703193
N	-1.906036	0.308329	0.002095
C	-2.407233	1.613798	-0.416588
C	-2.518221	-0.260848	1.191454
C	-1.792682	2.769063	0.367882
C	-3.870854	-0.914029	0.931961
C	-0.894979	-0.244077	-0.689577
C	-0.277082	2.867763	0.279483
C	-3.822066	-2.101066	-0.015394
C	1.373507	-1.795029	-0.884923
C	2.307350	-0.741971	-0.367647
C	2.827549	-0.835699	0.922523
C	2.662541	0.349313	-1.154414
C	3.676839	0.141760	1.416487
C	3.508755	1.333404	-0.658930
C	4.015491	1.235048	0.628078
H	-3.490324	1.618707	-0.281946
H	-2.227137	1.740534	-1.482241
H	-2.637406	0.541932	1.922266
H	-1.837312	-0.977798	1.651377
H	-2.245055	3.688467	-0.013416
H	-2.093435	2.702096	1.417347
H	-4.265237	-1.230195	1.901113
H	-4.573435	-0.166790	0.552986
H	0.215473	1.998518	0.718004
H	0.065317	2.964298	-0.751475
H	0.078054	3.742724	0.825902
H	-4.817410	-2.526689	-0.151365
H	-3.455455	-1.820463	-1.003926
H	-3.176951	-2.893737	0.366762
H	1.762304	-2.795229	-0.683083
H	1.222574	-1.718741	-1.959874
H	2.564353	-1.681043	1.547847
H	2.279421	0.432816	-2.162874
H	4.076066	0.051498	2.418747
H	3.771615	2.177734	-1.283517
H	4.674287	2.002097	1.014650

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	1.820515
S1	C8	1.798956
O2	C8	1.217060
N3	C4	1.459707
N3	C8	1.343800
N3	C5	1.453722
C4	H19	1.088170
C4	H18	1.091439
C4	C6	1.525681
C5	H21	1.090497
C5	C7	1.524335
C5	H20	1.092130
C6	C9	1.521381
C6	H22	1.093313
C6	H23	1.093761
C7	H25	1.093439
C7	H24	1.093048
C7	C10	1.519513
C9	H27	1.090610
C9	H26	1.091099
C9	H28	1.090987
C10	H31	1.091120
C10	H30	1.091026
C10	H29	1.091033
C11	H32	1.091926
C11	H33	1.088173
C11	C12	1.499523
C12	C14	1.391425
C12	C13	1.394249
C13	C15	1.385900
C13	H34	1.083932
C14	C16	1.389251
C14	H35	1.082010
C15	H36	1.082615
C15	C17	1.389803
C16	C17	1.386667
C16	H37	1.082634
C17	H38	1.082504

Solvation input


CPCM Dielectric	-0.01990750Eh
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	-1074.42118565	Eh
Nuclear Repulsion	1388.17236405	Eh
Electronic Energy	-2462.59354970	Eh
One Electron Energy	-4225.34626391	Eh
Two Electron Energy	1762.75271422	Eh
Potential Energy	-2144.97918318	Eh
Kinetic Energy	1070.55799753	Eh
Virial Ratio	2.00360857
Dispersion correction	-0.019015681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42568	12.52165	-0.90403
y	7.44270	-7.28332	0.15937
z	4.66334	-3.42264	1.24070
μ [Debye]			3.92294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42118565	Eh
Final Single Point Energy	-1074.44020133
CPCM Dielectric	-0.0199075	Eh
Nuclear Repulsion	1388.17236405	Eh
Dispersion correction	-0.019015681	Eh

Report data

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