isocarbophos_CONF53_octanol

Title:	isocarbophos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389662
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_CONF53_octanol
S	-3.903487	-0.252642	0.841270
P	-2.129305	-0.784856	0.311425
O	2.997422	-0.082415	-0.044795
O	-0.917340	-0.040852	1.113604
O	-1.685564	-0.395424	-1.177718
O	1.143931	-1.323974	-0.127566
N	-1.854529	-2.390478	0.483219
C	3.859744	-1.225101	-0.253199
C	0.977047	1.046712	0.143803
C	-0.317011	1.103147	0.667303
C	1.686171	-0.249792	-0.022409
C	3.903503	-1.591784	-1.723492
C	5.215819	-0.819284	0.280748
C	1.588739	2.241901	-0.239653
C	-0.977895	2.313963	0.805151
C	0.925928	3.450468	-0.124475
C	-0.357258	3.485106	0.403149
C	-2.490566	-0.781743	-2.290419
H	3.475108	-2.064929	0.330553
H	4.576939	-2.437971	-1.864776
H	2.927395	-1.884433	-2.109118
H	4.279056	-0.762173	-2.324974
H	5.628458	0.024830	-0.274644
H	5.910677	-1.653602	0.185363
H	5.166988	-0.548713	1.336208
H	2.588222	2.226107	-0.651424
H	-1.972171	2.334066	1.232750
H	1.412848	4.363310	-0.439783
H	-0.879608	4.427182	0.505785
H	-0.921863	-2.755854	0.344165
H	-2.396927	-2.892811	1.169479
H	-2.381488	-1.847059	-2.498156
H	-2.140622	-0.212555	-3.148816
H	-3.544615	-0.554040	-2.121512

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	1.926580
P2	N7	1.637998
P2	O5	1.601908
P2	O4	1.632756
O3	C11	1.322080
O3	C8	1.446638
O4	C10	1.366863
O5	C18	1.426665
O6	C11	1.207870
N7	H30	1.011287
N7	H31	1.008706
C8	C12	1.515959
C8	C13	1.512854
C8	H19	1.092713
C9	C14	1.396310
C9	C11	1.487080
C9	C10	1.397077
C10	C15	1.386306
C12	H22	1.091364
C12	H20	1.090646
C12	H21	1.089558
C13	H24	1.089960
C13	H25	1.090683
C13	H23	1.091448
C14	H26	1.081097
C14	C16	1.383191
C15	H27	1.082511
C15	C17	1.385053
C16	C17	1.387859
C16	H28	1.081569
C17	H29	1.082077
C18	H32	1.090849
C18	H34	1.091512
C18	H33	1.087787

Solvation input


CPCM Dielectric	-0.02492155Eh
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	-1524.24042824	Eh
Nuclear Repulsion	1701.07292595	Eh
Electronic Energy	-3225.31335419	Eh
One Electron Energy	-5476.58076695	Eh
Two Electron Energy	2251.26741276	Eh
Potential Energy	-3043.65472877	Eh
Kinetic Energy	1519.41430052	Eh
Virial Ratio	2.00317631
Dispersion correction	-0.016119856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.52246	-20.27886	2.24360
y	-3.70644	3.43450	-0.27194
z	-10.03893	9.00845	-1.03048
μ [Debye]			6.31348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24042824	Eh
Final Single Point Energy	-1524.2565481
CPCM Dielectric	-0.02492155	Eh
Nuclear Repulsion	1701.07292595	Eh
Dispersion correction	-0.016119856	Eh

Report data

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