isocarbophos_CONF29_octanol

Title:	isocarbophos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389675
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_CONF29_octanol
S	-3.638498	-0.151902	-0.476237
P	-1.917887	-0.714349	0.171839
O	2.595162	-0.113917	-0.213457
O	-1.164977	0.340639	1.160034
O	-0.757197	-0.876813	-0.924259
O	1.354560	-0.749520	1.534905
N	-1.945700	-2.121686	1.014119
C	3.407875	-1.310827	-0.157451
C	0.898956	1.326748	0.450207
C	-0.469465	1.429874	0.709499
C	1.617887	0.041774	0.662166
C	2.696613	-2.445828	-0.868407
C	4.727230	-0.954669	-0.805535
C	1.581733	2.459393	0.010300
C	-1.139299	2.628402	0.528953
C	0.921169	3.665469	-0.153998
C	-0.438986	3.747614	0.104850
C	-0.976740	-1.672437	-2.088643
H	3.576674	-1.573657	0.889040
H	3.320638	-3.339613	-0.840380
H	1.746266	-2.698123	-0.397933
H	2.512591	-2.199632	-1.915490
H	5.224503	-0.139038	-0.279766
H	4.598424	-0.666421	-1.849956
H	5.391422	-1.818523	-0.777241
H	2.642734	2.403650	-0.192931
H	-2.200712	2.684115	0.731097
H	1.468680	4.538363	-0.483252
H	-0.962407	4.685364	-0.026555
H	-2.797518	-2.355940	1.500580
H	-1.108261	-2.416195	1.500709
H	-0.124687	-1.516465	-2.745367
H	-1.885745	-1.368513	-2.610294
H	-1.045820	-2.730383	-1.833342

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	1.922720
P2	O4	1.629847
P2	O5	1.604689
P2	N7	1.640368
O3	C11	1.321371
O3	C8	1.447837
O4	C10	1.368631
O5	C18	1.427237
O6	C11	1.207129
N7	H31	1.012329
N7	H30	1.008520
C8	H19	1.092115
C8	C13	1.512468
C8	C12	1.516436
C9	C10	1.396583
C9	C11	1.487598
C9	C14	1.393767
C10	C15	1.384826
C12	H20	1.090433
C12	H22	1.091265
C12	H21	1.090027
C13	H25	1.090044
C13	H24	1.091097
C13	H23	1.090398
C14	C16	1.384904
C14	H26	1.081727
C15	H27	1.081926
C15	C17	1.386700
C16	H28	1.081721
C16	C17	1.387001
C17	H29	1.081948
C18	H32	1.087018
C18	H33	1.091229
C18	H34	1.090505

Solvation input


CPCM Dielectric	-0.02757049Eh
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	-1524.24173149	Eh
Nuclear Repulsion	1734.53925940	Eh
Electronic Energy	-3258.78099088	Eh
One Electron Energy	-5543.23850442	Eh
Two Electron Energy	2284.45751354	Eh
Potential Energy	-3043.65919815	Eh
Kinetic Energy	1519.41746666	Eh
Virial Ratio	2.00317508
Dispersion correction	-0.017792373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75473	-18.79593	1.95880
y	-8.32358	7.65357	-0.67001
z	-8.88750	8.26398	-0.62352
μ [Debye]			5.49558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24173149	Eh
Final Single Point Energy	-1524.25952386
CPCM Dielectric	-0.02757049	Eh
Nuclear Repulsion	1734.5392594	Eh
Dispersion correction	-0.017792373	Eh

Report data

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