isocarbophos_CONF84_octanol

Title:	isocarbophos_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389644
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_CONF84_octanol
S	-3.313214	-0.274721	1.220186
P	-1.500050	-0.748790	0.770312
O	1.766556	-0.636439	-0.228960
O	-0.811110	0.126212	-0.428333
O	-1.307657	-2.205099	0.130546
O	3.021574	0.757159	-1.444936
N	-0.445813	-0.626974	2.014037
C	2.601523	-1.782826	-0.529494
C	1.067766	1.598277	-0.412953
C	-0.300333	1.381339	-0.234524
C	2.046937	0.534105	-0.767092
C	2.478867	-2.718411	0.652391
C	2.140835	-2.414156	-1.827355
C	1.556788	2.900202	-0.303175
C	-1.150886	2.439996	0.051243
C	0.718782	3.953597	0.013934
C	-0.638093	3.719928	0.187120
C	-2.145159	-2.677165	-0.926576
H	3.637378	-1.450133	-0.622052
H	2.809054	-2.241539	1.576258
H	1.454663	-3.070201	0.784801
H	3.111901	-3.590757	0.489274
H	2.762611	-3.281260	-2.052463
H	2.222215	-1.725930	-2.668973
H	1.105452	-2.752503	-1.755147
H	2.612576	3.084807	-0.451388
H	-2.213105	2.262737	0.154451
H	1.120416	4.952823	0.113840
H	-1.307183	4.538030	0.419311
H	0.520156	-0.901896	1.896148
H	-0.802836	-0.774700	2.946141
H	-3.199503	-2.518235	-0.696032
H	-1.960389	-3.744289	-1.023572
H	-1.905318	-2.185299	-1.869897

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	1.927354
P2	N7	1.634964
P2	O5	1.602233
P2	O4	1.636159
O3	C11	1.318474
O3	C8	1.449722
O4	C10	1.368868
O5	C18	1.428903
O6	C11	1.207950
N7	H31	1.009013
N7	H30	1.011225
C8	C13	1.515010
C8	C12	1.512354
C8	H19	1.091901
C9	C14	1.395064
C9	C11	1.488843
C9	C10	1.396637
C10	C15	1.387753
C12	H22	1.090104
C12	H20	1.090853
C12	H21	1.091001
C13	H24	1.090229
C13	H25	1.091655
C13	H23	1.090481
C14	H26	1.082005
C14	C16	1.382915
C15	H27	1.081842
C15	C17	1.385513
C16	C17	1.387698
C16	H28	1.081547
C17	H29	1.082074
C18	H33	1.087337
C18	H32	1.090894
C18	H34	1.090555

Solvation input


CPCM Dielectric	-0.02687120Eh
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	-1524.24066146	Eh
Nuclear Repulsion	1743.62296466	Eh
Electronic Energy	-3267.86362612	Eh
One Electron Energy	-5560.53230917	Eh
Two Electron Energy	2292.66868305	Eh
Potential Energy	-3043.64676221	Eh
Kinetic Energy	1519.40610075	Eh
Virial Ratio	2.00318188
Dispersion correction	-0.018496952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09693	-10.17890	0.91803
y	-11.81183	10.75827	-1.05356
z	-3.70514	4.31126	0.60612
μ [Debye]			3.87168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24066146	Eh
Final Single Point Energy	-1524.25915842
CPCM Dielectric	-0.0268712	Eh
Nuclear Repulsion	1743.62296466	Eh
Dispersion correction	-0.018496952	Eh

Report data

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