eptc_CONF1_octanol

Title:	eptc_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368182
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF1_octanol
S	-1.300731	1.217750	-0.169792
O	-1.136384	-1.053443	1.154481
N	0.814929	-0.326918	0.252725
C	1.564514	0.686127	-0.471501
C	1.576509	-1.460105	0.764555
C	2.074919	1.813176	0.417664
C	1.861254	-2.519869	-0.293522
C	-0.501247	-0.237901	0.509764
C	2.861942	2.839416	-0.380861
C	0.615011	-3.130414	-0.914371
C	-3.028242	0.866761	0.253007
C	-3.694633	-0.122876	-0.680974
H	0.962295	1.084799	-1.291325
H	2.408494	0.187285	-0.951729
H	1.039601	-1.901414	1.602330
H	2.517979	-1.076543	1.164149
H	1.231715	2.297926	0.915370
H	2.704230	1.392507	1.206688
H	2.494878	-2.098231	-1.079167
H	2.457733	-3.301546	0.184567
H	3.228460	3.641334	0.260450
H	3.727798	2.388126	-0.869384
H	2.245339	3.295854	-1.157620
H	0.028176	-2.389489	-1.459818
H	0.883486	-3.912746	-1.625513
H	-0.032817	-3.580415	-0.160534
H	-3.080838	0.546310	1.292413
H	-3.519085	1.839267	0.195430
H	-3.205809	-1.095666	-0.656020
H	-4.735820	-0.266917	-0.386060
H	-3.686860	0.236093	-1.709988

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	1.812801
S1	C8	1.794405
O2	C8	1.218264
N3	C8	1.343991
N3	C4	1.453493
N3	C5	1.458111
C4	H13	1.092574
C4	C6	1.523603
C4	H14	1.091680
C5	H16	1.092319
C5	H15	1.088527
C5	C7	1.524371
C6	H18	1.093414
C6	H17	1.092560
C6	C9	1.519939
C7	H20	1.093332
C7	H19	1.093845
C7	C10	1.520309
C9	H21	1.090270
C9	H22	1.091799
C9	H23	1.091737
C10	H25	1.090800
C10	H24	1.091264
C10	H26	1.091078
C11	H28	1.090876
C11	H27	1.088954
C11	C12	1.515183
C12	H30	1.091692
C12	H31	1.089857
C12	H29	1.088987

Solvation input


CPCM Dielectric	-0.01580358Eh
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	-882.67656803	Eh
Nuclear Repulsion	876.12023302	Eh
Electronic Energy	-1758.79680105	Eh
One Electron Energy	-2946.34930425	Eh
Two Electron Energy	1187.55250320	Eh
Potential Energy	-1762.32743696	Eh
Kinetic Energy	879.65086892	Eh
Virial Ratio	2.00343966
Dispersion correction	-0.012526941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28986	-6.17070	1.11915
y	-2.56734	3.06972	0.50238
z	-4.45234	3.83896	-0.61338
μ [Debye]			3.48618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67656803	Eh
Final Single Point Energy	-882.68909497
CPCM Dielectric	-0.01580358	Eh
Nuclear Repulsion	876.12023302	Eh
Dispersion correction	-0.012526941	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License