isocarbophos_CONF76_octanol

Title:	isocarbophos_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389650
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF76_octanol
S	-0.945783	-1.066164	1.877288
P	-1.532359	-0.982575	0.047089
O	1.803141	-0.550247	-0.349083
O	-0.717855	0.072246	-0.894472
O	-3.012897	-0.414445	-0.205193
O	2.931422	0.814708	1.005579
N	-1.495245	-2.406362	-0.768995
C	2.812533	-1.583151	-0.241358
C	0.880735	1.574873	0.113164
C	-0.372678	1.322308	-0.453861
C	1.968695	0.574960	0.313406
C	2.096231	-2.906058	-0.399050
C	3.871512	-1.356705	-1.300678
C	1.161002	2.879528	0.526313
C	-1.300110	2.344041	-0.605032
C	0.240789	3.899663	0.378467
C	-0.993262	3.630072	-0.195134
C	-4.129924	-1.031492	0.436020
H	3.264512	-1.538386	0.751357
H	1.598174	-2.985961	-1.367126
H	2.819471	-3.718943	-0.329193
H	1.361410	-3.051827	0.394019
H	4.381940	-0.402086	-1.170148
H	3.440724	-1.384720	-2.303047
H	4.625843	-2.141926	-1.238232
H	2.122907	3.094820	0.970881
H	-2.260109	2.129925	-1.055569
H	0.487956	4.900816	0.704665
H	-1.723233	4.418849	-0.321187
H	-1.748167	-2.413278	-1.749762
H	-0.750313	-3.051477	-0.548514
H	-3.991912	-1.078871	1.517635
H	-4.298382	-2.038223	0.050800
H	-4.999789	-0.416597	0.216518

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	1.923717
P2	N7	1.641505
P2	O5	1.605743
P2	O4	1.631748
O3	C11	1.316203
O3	C8	1.448229
O4	C10	1.369650
O5	C18	1.428163
O6	C11	1.209721
N7	H31	1.009806
N7	H30	1.012878
C8	C13	1.514884
C8	H19	1.091683
C8	C12	1.512626
C9	C11	1.491167
C9	C14	1.396913
C9	C10	1.398696
C10	C15	1.388136
C12	H21	1.090293
C12	H20	1.091612
C12	H22	1.090949
C13	H23	1.090354
C13	H24	1.091378
C13	H25	1.090636
C14	H26	1.081320
C14	C16	1.381784
C15	H27	1.081863
C15	C17	1.384214
C16	H28	1.081575
C16	C17	1.387292
C17	H29	1.082089
C18	H34	1.087631
C18	H33	1.090999
C18	H32	1.091413

Solvation input


CPCM Dielectric	-0.03052917Eh
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	-1524.24052429	Eh
Nuclear Repulsion	1745.87707986	Eh
Electronic Energy	-3270.11760415	Eh
One Electron Energy	-5566.07079315	Eh
Two Electron Energy	2295.95318900	Eh
Potential Energy	-3043.64815973	Eh
Kinetic Energy	1519.40763544	Eh
Virial Ratio	2.00318077
Dispersion correction	-0.017864839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63317	-7.05042	-1.41725
y	-8.32993	7.31729	-1.01265
z	-6.27846	4.19354	-2.08492
μ [Debye]			6.90553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24052429	Eh
Final Single Point Energy	-1524.25838913
CPCM Dielectric	-0.03052917	Eh
Nuclear Repulsion	1745.87707986	Eh
Dispersion correction	-0.017864839	Eh

Report data

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