orbencarb_CONF16_octanol

Title:	orbencarb_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367245
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_CONF16_octanol
Cl	-0.773629	1.853722	-0.740929
S	0.280433	-1.185577	0.646589
O	1.734035	0.921785	1.331497
N	2.714904	-0.491307	-0.134973
C	3.923603	0.324230	-0.193293
C	2.689062	-1.685096	-0.966566
C	1.705092	-0.085163	0.649290
C	3.833041	1.410365	-1.250183
C	3.222578	-2.915486	-0.254184
C	-0.944874	-0.189237	1.550596
C	-2.168871	0.047962	0.721958
C	-2.197294	0.952220	-0.338705
C	-3.340102	-0.653577	0.997132
C	-3.341917	1.161568	-1.090792
C	-4.494341	-0.459050	0.254039
C	-4.494888	0.451580	-0.791292
H	4.120215	0.756748	0.786744
H	4.757986	-0.344564	-0.408919
H	1.678877	-1.860230	-1.338994
H	3.291685	-1.475297	-1.851567
H	3.649540	0.987201	-2.239319
H	3.031061	2.114971	-1.027789
H	4.767910	1.970554	-1.297462
H	2.612541	-3.176375	0.611189
H	3.224459	-3.770156	-0.931600
H	4.246926	-2.761176	0.088385
H	-0.460270	0.739043	1.853990
H	-1.208969	-0.731596	2.457346
H	-3.340899	-1.364377	1.814745
H	-3.334650	1.873841	-1.905124
H	-5.390119	-1.016831	0.493043
H	-5.389091	0.615175	-1.378140

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	1.732430
S2	C7	1.800159
S2	C10	1.819698
O3	C7	1.216630
N4	C7	1.341545
N4	C6	1.455111
N4	C5	1.459265
C5	H18	1.090860
C5	H17	1.089128
C5	C8	1.518192
C6	C9	1.518548
C6	H20	1.091053
C6	H19	1.090802
C8	H22	1.090459
C8	H23	1.090884
C8	H21	1.091389
C9	H26	1.091079
C9	H24	1.090449
C9	H25	1.090576
C10	C11	1.497021
C10	H28	1.089080
C10	H27	1.090226
C11	C12	1.394093
C11	C13	1.392717
C12	C14	1.385505
C13	H29	1.083387
C13	C15	1.386469
C14	C16	1.386768
C14	H30	1.081907
C15	H31	1.081971
C15	C16	1.386349
C16	H32	1.082013

Solvation input


CPCM Dielectric	-0.02045076Eh
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	-1455.39800895	Eh
Nuclear Repulsion	1359.81875646	Eh
Electronic Energy	-2815.21676541	Eh
One Electron Energy	-4699.17722233	Eh
Two Electron Energy	1883.96045692	Eh
Potential Energy	-2906.73839178	Eh
Kinetic Energy	1451.34038283	Eh
Virial Ratio	2.00279578
Dispersion correction	-0.014263571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51627	-16.57731	-0.06104
y	-9.86978	8.58378	-1.28600
z	-3.06830	2.21633	-0.85197
μ [Debye]			3.92408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39800895	Eh
Final Single Point Energy	-1455.41227252
CPCM Dielectric	-0.02045076	Eh
Nuclear Repulsion	1359.81875646	Eh
Dispersion correction	-0.014263571	Eh

Report data

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