isocarbophos_CONF68_octanol

Title:	isocarbophos_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389655
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_CONF68_octanol
S	-0.783849	-0.979454	1.866848
P	-1.419739	-0.991272	0.051877
O	1.797518	-0.458686	-0.616852
O	-0.771460	0.142515	-0.924342
O	-2.965669	-0.617373	-0.169262
O	2.925875	0.775621	0.860864
N	-1.230534	-2.413777	-0.748088
C	2.804415	-1.499275	-0.616777
C	0.882456	1.619349	0.021196
C	-0.399834	1.382330	-0.482853
C	1.964900	0.600967	0.147928
C	2.662854	-2.389398	0.601343
C	2.607861	-2.260463	-1.909411
C	1.192570	2.915312	0.437609
C	-1.330947	2.406539	-0.569601
C	0.272566	3.943118	0.342374
C	-0.992522	3.687391	-0.167201
C	-3.973896	-1.350003	0.529958
H	3.791059	-1.029374	-0.620283
H	2.810392	-1.848018	1.534390
H	1.682562	-2.866977	0.633466
H	3.418230	-3.175197	0.556472
H	2.700629	-1.607965	-2.778344
H	1.630811	-2.747418	-1.943986
H	3.370747	-3.035011	-1.995043
H	2.177027	3.120537	0.835423
H	-2.316935	2.196575	-0.963624
H	0.543595	4.940624	0.661029
H	-1.721798	4.482881	-0.247082
H	-1.514941	-2.464181	-1.719176
H	-0.385237	-2.936354	-0.562567
H	-4.030095	-2.380297	0.175472
H	-4.921219	-0.853230	0.332173
H	-3.790849	-1.350233	1.606055

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	1.923178
P2	N7	1.642943
P2	O5	1.605803
P2	O4	1.630565
O3	C8	1.447987
O3	C11	1.317486
O4	C10	1.367538
O5	C18	1.429048
O6	C11	1.209237
N7	H31	1.010956
N7	H30	1.013134
C8	H19	1.092834
C8	C13	1.512925
C8	C12	1.515313
C9	C11	1.491592
C9	C14	1.396098
C9	C10	1.398038
C10	C15	1.386903
C12	H22	1.090911
C12	H20	1.088778
C12	H21	1.090911
C13	H23	1.090598
C13	H24	1.092221
C13	H25	1.090529
C14	H26	1.081448
C14	C16	1.382701
C15	H27	1.082364
C15	C17	1.384572
C16	H28	1.081673
C16	C17	1.387628
C17	H29	1.082141
C18	H33	1.087807
C18	H32	1.091020
C18	H34	1.091554

Solvation input


CPCM Dielectric	-0.03185850Eh
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	-1524.24034500	Eh
Nuclear Repulsion	1755.71669252	Eh
Electronic Energy	-3279.95703752	Eh
One Electron Energy	-5585.64275723	Eh
Two Electron Energy	2305.68571971	Eh
Potential Energy	-3043.64489856	Eh
Kinetic Energy	1519.40455355	Eh
Virial Ratio	2.00318269
Dispersion correction	-0.018431272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46858	-5.75006	-1.28147
y	-9.87648	8.81525	-1.06122
z	-4.96353	2.90868	-2.05485
μ [Debye]			6.72054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.240345	Eh
Final Single Point Energy	-1524.25877627
CPCM Dielectric	-0.0318585	Eh
Nuclear Repulsion	1755.71669252	Eh
Dispersion correction	-0.018431272	Eh

Report data

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