EPN_CONF70_octanol

Title:	EPN_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384333
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_CONF70_octanol
S	0.912879	2.000853	-1.368108
P	1.332998	0.994479	0.214438
O	0.068209	0.613239	1.178860
O	2.144055	1.734245	1.377209
O	-5.024479	-2.436117	-0.672279
O	-5.669647	-0.426219	-0.975250
N	-4.839390	-1.241758	-0.649055
C	2.178481	-0.566164	-0.073968
C	-1.119176	0.155683	0.684655
C	2.469713	-0.983841	-1.368202
C	2.547455	-1.359175	1.015201
C	3.385018	2.402880	1.064831
C	3.129787	-2.186194	-1.576388
C	3.203940	-2.559350	0.800042
C	-1.342633	-1.211567	0.598165
C	-2.100877	1.068179	0.322304
C	3.496583	-2.972638	-0.494532
C	-3.547232	-0.758036	-0.197248
C	-2.568515	-1.674755	0.157922
C	-3.327302	0.609877	-0.119036
C	3.182396	3.895426	1.018851
H	2.184306	-0.369838	-2.212755
H	2.326612	-1.049718	2.029423
H	4.081600	2.121665	1.854194
H	3.797987	2.035135	0.121444
H	3.356449	-2.506678	-2.584742
H	3.489118	-3.174408	1.643407
H	-0.570028	-1.912001	0.886308
H	-1.915032	2.130192	0.402868
H	4.011929	-3.910449	-0.657780
H	-2.745195	-2.738754	0.097077
H	-4.093487	1.320490	-0.392822
H	2.498795	4.181229	0.219797
H	2.792718	4.273693	1.964361
H	4.140406	4.382610	0.832931

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	1.921911
P2	C8	1.798229
P2	O3	1.635587
P2	O4	1.599095
O3	C9	1.365093
O4	C12	1.443829
O5	N7	1.208839
O6	N7	1.208650
N7	C18	1.451823
C8	C10	1.390795
C8	C11	1.396888
C9	C16	1.388411
C9	C15	1.388087
C10	H22	1.082463
C10	C13	1.387333
C11	C14	1.384805
C11	H23	1.083135
C12	C21	1.506938
C12	H24	1.089680
C12	H25	1.093508
C13	C17	1.386884
C13	H26	1.082064
C14	H27	1.082075
C14	C17	1.390097
C15	H28	1.081921
C15	C19	1.382441
C16	H29	1.081157
C16	C20	1.381644
C17	H30	1.082461
C18	C19	1.387230
C18	C20	1.387686
C19	H31	1.080283
C20	H32	1.080263
C21	H34	1.090378
C21	H33	1.089716
C21	H35	1.090733

Solvation input


CPCM Dielectric	-0.02463174Eh
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	-1637.21819606	Eh
Nuclear Repulsion	1954.79600417	Eh
Electronic Energy	-3592.01420024	Eh
One Electron Energy	-6131.27334106	Eh
Two Electron Energy	2539.25914083	Eh
Potential Energy	-3269.32318183	Eh
Kinetic Energy	1632.10498577	Eh
Virial Ratio	2.00313289
Dispersion correction	-0.017247803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32362	-16.87930	3.44432
y	3.51142	-4.07050	-0.55908
z	4.01155	-2.83706	1.17449
μ [Debye]			9.35828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21819606	Eh
Final Single Point Energy	-1637.23544387
CPCM Dielectric	-0.02463174	Eh
Nuclear Repulsion	1954.79600417	Eh
Dispersion correction	-0.017247803	Eh

Report data

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