orbencarb_CONF25_octanol

Title:	orbencarb_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367236
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_CONF25_octanol
Cl	-1.157262	-1.600686	-0.107909
S	0.679509	1.326637	0.191788
O	1.553435	-0.526339	1.864355
N	2.868393	-0.169179	0.059416
C	3.836221	-1.155140	0.532704
C	3.047845	0.405355	-1.267859
C	1.779189	0.046480	0.815297
C	3.484948	-2.590920	0.178951
C	2.303790	-0.324436	-2.374278
C	-0.759990	1.109794	1.285545
C	-2.007432	0.905741	0.485427
C	-2.283354	-0.284447	-0.186444
C	-2.944694	1.930598	0.385609
C	-3.445191	-0.456036	-0.921122
C	-4.112033	1.777577	-0.346571
C	-4.362123	0.581522	-1.001057
H	4.802221	-0.890231	0.102338
H	3.940356	-1.052015	1.612411
H	2.766983	1.460749	-1.254611
H	4.117919	0.398067	-1.474361
H	2.508827	-2.874494	0.572529
H	3.479644	-2.753353	-0.898587
H	4.225252	-3.266306	0.610209
H	2.457229	0.193617	-3.321838
H	2.661491	-1.346679	-2.494487
H	1.231128	-0.358644	-2.183819
H	-0.852937	1.999661	1.905948
H	-0.548561	0.269550	1.946753
H	-2.749447	2.865620	0.896713
H	-3.635280	-1.392990	-1.427488
H	-4.822225	2.591773	-0.405635
H	-5.269165	0.448122	-1.575660

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	1.733994
S2	C10	1.820847
S2	C7	1.799128
O3	C7	1.216392
N4	C6	1.457378
N4	C7	1.343216
N4	C5	1.460415
C5	H17	1.090205
C5	H18	1.089608
C5	C8	1.519868
C6	H19	1.092207
C6	H20	1.089842
C6	C9	1.519992
C8	H22	1.089725
C8	H21	1.090014
C8	H23	1.090954
C9	H24	1.090776
C9	H25	1.089670
C9	H26	1.089976
C10	C11	1.495974
C10	H27	1.088762
C10	H28	1.089912
C11	C13	1.392392
C11	C12	1.394307
C12	C14	1.385301
C13	H29	1.083335
C13	C15	1.386428
C14	H30	1.081861
C14	C16	1.386968
C15	H31	1.082024
C15	C16	1.386162
C16	H32	1.081984

Solvation input


CPCM Dielectric	-0.02009585Eh
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	-1455.39666611	Eh
Nuclear Repulsion	1372.22065122	Eh
Electronic Energy	-2827.61731733	Eh
One Electron Energy	-4723.94236215	Eh
Two Electron Energy	1896.32504481	Eh
Potential Energy	-2906.73779752	Eh
Kinetic Energy	1451.34113140	Eh
Virial Ratio	2.00279434
Dispersion correction	-0.014986481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.28698	-15.10196	0.18502
y	-1.09242	1.77555	0.68313
z	-6.58232	5.27571	-1.30661
μ [Debye]			3.77706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39666611	Eh
Final Single Point Energy	-1455.41165259
CPCM Dielectric	-0.02009585	Eh
Nuclear Repulsion	1372.22065122	Eh
Dispersion correction	-0.014986481	Eh

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