EPN_CONF16_octanol

Title:	EPN_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384357
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_CONF16_octanol
S	1.113069	1.357158	-1.844320
P	1.352752	0.359622	-0.218267
O	0.176242	-0.720895	0.129200
O	1.342714	1.182467	1.156823
O	-6.009782	-1.165055	-0.016106
O	-5.826989	0.954718	0.133661
N	-5.349923	-0.154520	0.063816
C	2.788812	-0.711895	-0.143169
C	-1.164853	-0.508297	0.105099
C	3.646662	-0.810411	-1.233161
C	3.050707	-1.434746	1.022195
C	2.124704	2.386103	1.312335
C	4.762538	-1.631631	-1.162312
C	4.163179	-2.256922	1.083074
C	-1.750740	0.749391	0.209568
C	-1.954802	-1.648251	-0.012814
C	5.018715	-2.355744	-0.007673
C	-3.907161	-0.279781	0.077823
C	-3.128121	0.861116	0.192762
C	-3.329610	-1.538642	-0.021906
C	1.249262	3.609477	1.217562
H	3.446718	-0.245686	-2.134785
H	2.396079	-1.362935	1.881749
H	2.589903	2.309667	2.294640
H	2.928351	2.423276	0.572490
H	5.430094	-1.704496	-2.010691
H	4.364390	-2.821397	1.983978
H	-1.163025	1.649412	0.312789
H	-1.488022	-2.620923	-0.093496
H	5.888214	-2.998128	0.045817
H	-3.575152	1.841118	0.274971
H	-3.932575	-2.430611	-0.111244
H	0.813261	3.715523	0.224666
H	0.446098	3.583510	1.954549
H	1.851856	4.497114	1.414980

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	1.922648
P2	O4	1.602513
P2	C8	1.793337
P2	O3	1.634756
O3	C9	1.358055
O4	C12	1.443756
O5	N7	1.209538
O6	N7	1.209495
N7	C18	1.448257
C8	C10	1.390573
C8	C11	1.396129
C9	C16	1.391912
C9	C15	1.391387
C10	H22	1.082505
C10	C13	1.387300
C11	C14	1.384656
C11	H23	1.082833
C12	C21	1.507324
C12	H24	1.089576
C12	H25	1.092978
C13	H26	1.081983
C13	C17	1.386780
C14	H27	1.082010
C14	C17	1.389761
C15	C19	1.382007
C15	H28	1.079862
C16	C20	1.379200
C16	H29	1.081889
C17	H30	1.082380
C18	C20	1.388612
C18	C19	1.386276
C19	H31	1.080277
C20	H32	1.080350
C21	H35	1.090868
C21	H33	1.089580
C21	H34	1.090365

Solvation input


CPCM Dielectric	-0.02425469Eh
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	-1637.21871272	Eh
Nuclear Repulsion	1936.63896082	Eh
Electronic Energy	-3573.85767354	Eh
One Electron Energy	-6094.87481860	Eh
Two Electron Energy	2521.01714505	Eh
Potential Energy	-3269.31727943	Eh
Kinetic Energy	1632.09856671	Eh
Virial Ratio	2.00313715
Dispersion correction	-0.016810241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.46273	-13.74064	3.72210
y	5.28847	-5.74239	-0.45392
z	6.62979	-5.26581	1.36398
μ [Debye]			10.14190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21871272	Eh
Final Single Point Energy	-1637.23552296
CPCM Dielectric	-0.02425469	Eh
Nuclear Repulsion	1936.63896082	Eh
Dispersion correction	-0.016810241	Eh

Report data

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