EPN_CONF14_octanol

Title:	EPN_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384359
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_CONF14_octanol
S	0.894898	2.230805	-1.401758
P	1.257039	1.208288	0.184748
O	-0.028031	0.926173	1.161299
O	2.121610	1.910038	1.330893
O	-4.850020	-2.675285	-0.400488
O	-5.627639	-0.765009	-0.941958
N	-4.751476	-1.475378	-0.507375
C	1.979062	-0.415731	-0.087747
C	-1.168562	0.328825	0.709115
C	2.437022	-1.157539	1.002991
C	2.080542	-0.934753	-1.374050
C	3.217762	2.793217	1.027375
C	2.995052	-2.408331	0.797183
C	2.637896	-2.189624	-1.572551
C	-1.312967	-1.047502	0.823715
C	-2.187750	1.116356	0.190599
C	3.095536	-2.924780	-0.489276
C	-3.508941	-0.851535	-0.090264
C	-2.493135	-1.644811	0.422749
C	-3.370512	0.523953	-0.208200
C	4.412378	2.074926	0.449762
H	2.363629	-0.768636	2.010835
H	1.729008	-0.359564	-2.220960
H	2.870777	3.579512	0.353644
H	3.467867	3.256786	1.980591
H	3.354284	-2.981561	1.641664
H	2.716024	-2.590095	-2.574694
H	-0.515759	-1.648969	1.239253
H	-2.066030	2.188160	0.117962
H	3.533913	-3.902032	-0.645602
H	-2.606834	-2.714846	0.517997
H	-4.166118	1.138566	-0.602928
H	4.758318	1.272596	1.101393
H	4.207634	1.658596	-0.537467
H	5.229176	2.789322	0.338124

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	1.921897
P2	C8	1.798057
P2	O3	1.638489
P2	O4	1.597994
O3	C9	1.364590
O4	C12	1.440027
O5	N7	1.208682
O6	N7	1.208780
N7	C18	1.451570
C8	C10	1.396322
C8	C11	1.390776
C9	C16	1.388455
C9	C15	1.388619
C10	H22	1.082766
C10	C13	1.385004
C11	C14	1.387353
C11	H23	1.082439
C12	H25	1.089068
C12	C21	1.508869
C12	H24	1.092049
C13	C17	1.389890
C13	H26	1.082030
C14	C17	1.386857
C14	H27	1.082022
C15	C19	1.382153
C15	H28	1.081654
C16	H29	1.081136
C16	C20	1.381632
C17	H30	1.082420
C18	C19	1.387203
C18	C20	1.387458
C19	H31	1.080266
C20	H32	1.080069
C21	H35	1.090864
C21	H34	1.090812
C21	H33	1.089968

Solvation input


CPCM Dielectric	-0.02420448Eh
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	-1637.21818702	Eh
Nuclear Repulsion	1970.41564361	Eh
Electronic Energy	-3607.63383063	Eh
One Electron Energy	-6162.46057023	Eh
Two Electron Energy	2554.82673960	Eh
Potential Energy	-3269.32764596	Eh
Kinetic Energy	1632.10945893	Eh
Virial Ratio	2.00313014
Dispersion correction	-0.018061883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.11972	-18.82907	3.29065
y	-0.24766	-0.16148	-0.40914
z	2.66747	-1.52496	1.14251
μ [Debye]			8.91483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21818702	Eh
Final Single Point Energy	-1637.23624891
CPCM Dielectric	-0.02420448	Eh
Nuclear Repulsion	1970.41564361	Eh
Dispersion correction	-0.018061883	Eh

Report data

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