orbencarb_CONF21_octanol

Title:	orbencarb_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367240
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF21_octanol
Cl	-2.636859	-1.977313	-0.249694
S	0.584778	-1.193610	0.822229
O	1.565210	1.187179	1.409602
N	2.940247	-0.133321	0.193457
C	3.958803	0.913223	0.149045
C	3.148128	-1.335926	-0.600677
C	1.790336	0.139480	0.831866
C	3.704470	1.994108	-0.889210
C	2.662876	-1.223102	-2.036204
C	-0.826006	-0.350237	1.597688
C	-1.663182	0.402615	0.612244
C	-2.527327	-0.244386	-0.270178
C	-1.605497	1.792884	0.546543
C	-3.311542	0.452552	-1.174862
C	-2.379898	2.507210	-0.354925
C	-3.234768	1.836446	-1.216178
H	4.047739	1.361084	1.138830
H	4.910447	0.421795	-0.052882
H	4.216231	-1.553020	-0.582396
H	2.676656	-2.188206	-0.108499
H	3.711928	1.594435	-1.902716
H	2.750401	2.495101	-0.727240
H	4.488227	2.750594	-0.828493
H	3.216161	-0.466119	-2.591035
H	2.803917	-2.175319	-2.549066
H	1.602376	-0.973737	-2.081366
H	-0.457175	0.305645	2.383529
H	-1.395111	-1.143170	2.083446
H	-0.943948	2.321149	1.220398
H	-3.977932	-0.079010	-1.841105
H	-2.315114	3.586929	-0.382017
H	-3.847489	2.383501	-1.920606

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.736506
S2	C10	1.817395
S2	C7	1.797385
O3	C7	1.217429
N4	C7	1.343236
N4	C6	1.456064
N4	C5	1.461055
C5	H17	1.090029
C5	H18	1.089909
C5	C8	1.520188
C6	H19	1.090095
C6	H20	1.091287
C6	C9	1.519519
C8	H22	1.089714
C8	H21	1.089490
C8	H23	1.090978
C9	H26	1.090359
C9	H25	1.090705
C9	H24	1.089488
C10	H27	1.088009
C10	H28	1.090222
C10	C11	1.496245
C11	C12	1.394283
C11	C13	1.393015
C12	C14	1.385341
C13	C15	1.386580
C13	H29	1.082031
C14	C16	1.386638
C14	H30	1.081903
C15	C16	1.386537
C15	H31	1.082000
C16	H32	1.082088

Solvation input


CPCM Dielectric	-0.01810563Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.39860878	Eh
Nuclear Repulsion	1359.23423583	Eh
Electronic Energy	-2814.63284461	Eh
One Electron Energy	-4697.85999582	Eh
Two Electron Energy	1883.22715120	Eh
Potential Energy	-2906.73743589	Eh
Kinetic Energy	1451.33882711	Eh
Virial Ratio	2.00279727
Dispersion correction	-0.014588220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.20427	-22.33349	0.87078
y	10.80413	-10.75982	0.04432
z	-7.88186	6.94572	-0.93614
μ [Debye]			3.25169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39860878	Eh
Final Single Point Energy	-1455.413197
CPCM Dielectric	-0.01810563	Eh
Nuclear Repulsion	1359.23423583	Eh
Dispersion correction	-0.014588220	Eh

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