EPN_CONF58_octanol

Title:	EPN_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384339
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_CONF58_octanol
S	1.505467	1.857878	-1.423086
P	1.469062	0.372593	-0.194793
O	0.286949	-0.730607	-0.451870
O	1.278361	0.748630	1.347312
O	-5.705822	0.951031	-0.378463
O	-5.700751	-0.512991	1.172980
N	-5.146155	0.135253	0.316241
C	2.886456	-0.726677	-0.211667
C	-1.040174	-0.470736	-0.268155
C	2.952425	-1.792729	-1.107309
C	3.964754	-0.455225	0.627929
C	1.045722	2.087978	1.831164
C	4.086062	-2.589645	-1.146288
C	5.097150	-1.254114	0.577996
C	-1.671879	-1.066558	0.815589
C	-1.744474	0.326241	-1.161061
C	5.157961	-2.322390	-0.305630
C	-3.723786	-0.070681	0.117350
C	-3.026484	-0.877049	1.005968
C	-3.096715	0.534514	-0.962020
C	-0.411513	2.469879	1.774774
H	2.130298	-2.012626	-1.775794
H	3.931775	0.373245	1.324198
H	1.408907	2.078927	2.857962
H	1.657321	2.792850	1.265573
H	4.130727	-3.421904	-1.836455
H	5.930782	-1.041710	1.234347
H	-1.108044	-1.688445	1.497977
H	-1.248845	0.771234	-2.012153
H	6.040889	-2.947458	-0.339272
H	-3.518130	-1.349984	1.843679
H	-3.645412	1.154678	-1.656118
H	-1.036233	1.767707	2.327248
H	-0.535393	3.454458	2.228413
H	-0.775366	2.532048	0.748966

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	1.927719
P2	O3	1.637232
P2	C8	1.793791
P2	O4	1.598705
O3	C9	1.364749
O4	C12	1.442944
O5	N7	1.208857
O6	N7	1.209049
N7	C18	1.450896
C8	C11	1.393318
C8	C10	1.393913
C9	C16	1.388702
C9	C15	1.388725
C10	C13	1.386264
C10	H22	1.082183
C11	H23	1.082701
C11	C14	1.386736
C12	H24	1.089174
C12	H25	1.091234
C12	C21	1.507502
C13	H26	1.082119
C13	C17	1.388200
C14	C17	1.387698
C14	H27	1.082060
C15	C19	1.380982
C15	H28	1.081807
C16	C20	1.382588
C16	H29	1.080752
C17	H30	1.082314
C18	C19	1.387841
C18	C20	1.387270
C19	H31	1.080344
C20	H32	1.080483
C21	H35	1.090200
C21	H34	1.091114
C21	H33	1.090206

Solvation input


CPCM Dielectric	-0.02431206Eh
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	-1637.21712560	Eh
Nuclear Repulsion	1959.00712841	Eh
Electronic Energy	-3596.22425401	Eh
One Electron Energy	-6139.49218627	Eh
Two Electron Energy	2543.26793226	Eh
Potential Energy	-3269.30634211	Eh
Kinetic Energy	1632.08921651	Eh
Virial Ratio	2.00314193
Dispersion correction	-0.018125261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87312	-8.35420	2.51892
y	1.61928	-2.48548	-0.86621
z	7.22104	-6.16496	1.05609
μ [Debye]			7.28330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.2171256	Eh
Final Single Point Energy	-1637.23525087
CPCM Dielectric	-0.02431206	Eh
Nuclear Repulsion	1959.00712841	Eh
Dispersion correction	-0.018125261	Eh

Report data

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