isocarbophos_CONF82_octanol

Title:	isocarbophos_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389645
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_CONF82_octanol
S	-3.375004	-0.004068	0.503923
P	-1.627160	-0.799836	0.591825
O	1.935716	-0.562448	0.026751
O	-0.450569	0.137228	1.231301
O	-0.913654	-1.123539	-0.805925
O	1.910127	0.265703	-2.051223
N	-1.557922	-2.189389	1.463436
C	2.710342	-1.719326	-0.371588
C	0.815360	1.465084	-0.332305
C	-0.141109	1.354766	0.678199
C	1.591401	0.322296	-0.887266
C	4.184810	-1.368637	-0.355634
C	2.360795	-2.824655	0.600308
C	1.069527	2.724662	-0.873828
C	-0.811790	2.476516	1.141945
C	0.412168	3.848709	-0.406187
C	-0.526467	3.722788	0.607807
C	-1.625816	-1.705590	-1.898061
H	2.410249	-2.017600	-1.378339
H	4.423168	-0.568875	-1.056949
H	4.507169	-1.062247	0.641012
H	4.771770	-2.241520	-0.643335
H	1.305710	-3.092498	0.534995
H	2.591164	-2.548291	1.630403
H	2.937843	-3.716931	0.356727
H	1.802894	2.822781	-1.663490
H	-1.553613	2.368428	1.921873
H	0.633032	4.818684	-0.830875
H	-1.048879	4.594570	0.979290
H	-0.653032	-2.609023	1.637385
H	-2.186712	-2.270261	2.249796
H	-0.974419	-1.634566	-2.766254
H	-2.551785	-1.166327	-2.099978
H	-1.852179	-2.754282	-1.701098

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	1.922481
P2	O4	1.634437
P2	O5	1.602367
P2	N7	1.641754
O3	C11	1.317859
O3	C8	1.448132
O4	C10	1.372620
O5	C18	1.427837
O6	C11	1.208133
N7	H30	1.012510
N7	H31	1.010089
C8	C12	1.515682
C8	H19	1.092049
C8	C13	1.512785
C9	C11	1.488686
C9	C14	1.394412
C9	C10	1.395751
C10	C15	1.386794
C12	H21	1.091372
C12	H22	1.090513
C12	H20	1.090081
C13	H25	1.090171
C13	H24	1.091120
C13	H23	1.090509
C14	H26	1.082137
C14	C16	1.383579
C15	H27	1.081791
C15	C17	1.385607
C16	H28	1.081662
C16	C17	1.387471
C17	H29	1.082090
C18	H32	1.087714
C18	H33	1.090410
C18	H34	1.090775

Solvation input


CPCM Dielectric	-0.02983705Eh
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	-1524.24151977	Eh
Nuclear Repulsion	1751.55958833	Eh
Electronic Energy	-3275.80110810	Eh
One Electron Energy	-5577.08132898	Eh
Two Electron Energy	2301.28022088	Eh
Potential Energy	-3043.65147607	Eh
Kinetic Energy	1519.40995630	Eh
Virial Ratio	2.00317989
Dispersion correction	-0.018097020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.50892	-14.49110	1.01783
y	-10.31528	8.96044	-1.35484
z	-2.71095	3.66418	0.95323
μ [Debye]			4.94195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24151977	Eh
Final Single Point Energy	-1524.25961679
CPCM Dielectric	-0.02983705	Eh
Nuclear Repulsion	1751.55958833	Eh
Dispersion correction	-0.018097020	Eh

Report data

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