EPN_CONF5_octanol

Title:	EPN_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384344
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF5_octanol
S	1.058016	2.114532	-1.387003
P	1.404314	1.008573	0.146751
O	0.069292	0.667096	1.048292
O	2.308495	1.612040	1.309203
O	-4.982189	-1.890859	-1.550134
O	-5.807408	-1.164353	0.277413
N	-4.883153	-1.323472	-0.486375
C	2.159808	-0.593423	-0.141556
C	-1.111614	0.173504	0.606882
C	2.334670	-1.480388	0.921793
C	2.586883	-0.940081	-1.418876
C	2.486445	3.028929	1.527693
C	2.940417	-2.705628	0.698188
C	3.188652	-2.171149	-1.635232
C	-2.197038	0.332353	1.464992
C	-1.268863	-0.479459	-0.612210
C	3.367235	-3.051210	-0.578202
C	-3.585281	-0.805709	-0.107740
C	-3.436590	-0.157374	1.111693
C	-2.510480	-0.970478	-0.967907
C	3.773538	3.500328	0.899789
H	2.001989	-1.226547	1.920449
H	2.446862	-0.253608	-2.244365
H	1.631361	3.585974	1.141200
H	2.504975	3.155310	2.609508
H	3.078905	-3.393308	1.522014
H	3.517132	-2.439919	-2.630511
H	-2.063996	0.840295	2.411036
H	-0.443523	-0.624063	-1.294634
H	3.838598	-4.010776	-0.747468
H	-4.270456	-0.027304	1.786239
H	-2.622255	-1.477072	-1.915516
H	3.750565	3.398950	-0.185251
H	3.923552	4.554882	1.134807
H	4.631217	2.947347	1.283974

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	P2	1.922360
P2	O3	1.646714
P2	C8	1.794515
P2	O4	1.591543
O3	C9	1.353889
O4	C12	1.444638
O5	N7	1.209677
O6	N7	1.209520
N7	C18	1.447727
C8	C10	1.395706
C8	C11	1.390723
C9	C15	1.392742
C9	C16	1.391860
C10	H22	1.082786
C10	C13	1.384970
C11	C14	1.387251
C11	H23	1.082720
C12	H25	1.089330
C12	C21	1.507677
C12	H24	1.091258
C13	C17	1.389522
C13	H26	1.082022
C14	C17	1.386979
C14	H27	1.081997
C15	C19	1.378819
C15	H28	1.081991
C16	C20	1.381750
C16	H29	1.080647
C17	H30	1.082405
C18	C19	1.389052
C18	C20	1.386446
C19	H31	1.080399
C20	H32	1.080321
C21	H35	1.090412
C21	H34	1.090790
C21	H33	1.090008

Solvation input


CPCM Dielectric	-0.02394547Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.21851164	Eh
Nuclear Repulsion	1948.39527784	Eh
Electronic Energy	-3585.61378948	Eh
One Electron Energy	-6118.36755281	Eh
Two Electron Energy	2532.75376333	Eh
Potential Energy	-3269.31842453	Eh
Kinetic Energy	1632.09991289	Eh
Virial Ratio	2.00313620
Dispersion correction	-0.016732546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.08083	-16.05447	3.02636
y	3.84283	-3.93885	-0.09602
z	4.54290	-3.14254	1.40035
μ [Debye]			8.47950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21851164	Eh
Final Single Point Energy	-1637.23524419
CPCM Dielectric	-0.02394547	Eh
Nuclear Repulsion	1948.39527784	Eh
Dispersion correction	-0.016732546	Eh

Report data

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