isocarbophos_CONF46_octanol

Title:	isocarbophos_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389667
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_CONF46_octanol
S	-3.867114	0.343661	0.598799
P	-2.223232	-0.632554	0.358167
O	2.952333	-0.221390	-0.349189
O	-1.061778	0.116128	-0.515473
O	-2.334244	-1.961284	-0.529872
O	1.139523	-1.378566	0.249659
N	-1.481126	-1.046484	1.753519
C	3.778674	-1.411553	-0.407627
C	1.044620	1.007495	0.153306
C	-0.325637	1.174925	-0.067868
C	1.690131	-0.326525	0.023555
C	3.570925	-2.124423	-1.728585
C	5.203593	-0.940007	-0.217848
C	1.802395	2.122810	0.513483
C	-0.917902	2.421977	0.065320
C	1.210087	3.363022	0.675988
C	-0.150165	3.510720	0.446591
C	-2.945617	-1.941042	-1.821463
H	3.500980	-2.069503	0.418872
H	2.547261	-2.477795	-1.850735
H	3.816425	-1.474430	-2.570200
H	4.225607	-2.995241	-1.777446
H	5.518506	-0.274032	-1.022929
H	5.873645	-1.799531	-0.214689
H	5.330029	-0.419615	0.732341
H	2.864508	2.017159	0.688084
H	-1.973047	2.538253	-0.143379
H	1.811074	4.212738	0.970367
H	-0.619582	4.479743	0.555600
H	-0.616443	-1.572064	1.720942
H	-2.061633	-1.232810	2.558766
H	-3.087169	-2.976729	-2.123067
H	-2.307306	-1.442943	-2.553131
H	-3.917324	-1.444225	-1.793792

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	1.926979
P2	O4	1.634854
P2	O5	1.602018
P2	N7	1.633728
O3	C11	1.320282
O3	C8	1.450084
O4	C10	1.365029
O5	C18	1.429124
O6	C11	1.208752
N7	H30	1.012409
N7	H31	1.010014
C8	C13	1.512867
C8	H19	1.092297
C8	C12	1.515346
C9	C10	1.398054
C9	C14	1.395664
C9	C11	1.487659
C10	C15	1.386959
C12	H21	1.091365
C12	H20	1.089807
C12	H22	1.090559
C13	H25	1.090712
C13	H24	1.089845
C13	H23	1.091260
C14	C16	1.383966
C14	H26	1.081541
C15	H27	1.081853
C15	C17	1.385694
C16	H28	1.081601
C16	C17	1.387344
C17	H29	1.082239
C18	H33	1.091275
C18	H34	1.091699
C18	H32	1.087957

Solvation input


CPCM Dielectric	-0.02438013Eh
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	-1524.24187349	Eh
Nuclear Repulsion	1690.82209205	Eh
Electronic Energy	-3215.06396554	Eh
One Electron Energy	-5455.87556037	Eh
Two Electron Energy	2240.81159483	Eh
Potential Energy	-3043.64036820	Eh
Kinetic Energy	1519.39849471	Eh
Virial Ratio	2.00318769
Dispersion correction	-0.015895509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.38367	-20.02558	2.35809
y	-5.85852	5.68894	-0.16958
z	-6.43491	6.34613	-0.08879
μ [Debye]			6.01350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24187349	Eh
Final Single Point Energy	-1524.257769
CPCM Dielectric	-0.02438013	Eh
Nuclear Repulsion	1690.82209205	Eh
Dispersion correction	-0.015895509	Eh

Report data

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