isocarbophos_CONF40_octanol

Title:	isocarbophos_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389671
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_CONF40_octanol
S	-3.509629	-0.316946	-0.726247
P	-1.886865	-0.846462	0.160531
O	2.474399	-0.180388	-0.204315
O	-1.257755	0.239312	1.210055
O	-0.648166	-1.140359	-0.825081
O	1.346709	-0.769219	1.640067
N	-2.016496	-2.117175	1.185336
C	3.354726	-1.328551	-0.142737
C	0.797831	1.253800	0.499615
C	-0.571054	1.334908	0.760451
C	1.548241	-0.011598	0.722714
C	2.714990	-2.496579	-0.864607
C	4.658739	-0.893029	-0.773662
C	1.455743	2.390981	0.034121
C	-1.265226	2.517150	0.559588
C	0.771483	3.580786	-0.149013
C	-0.589167	3.642481	0.114661
C	-0.530165	-0.584110	-2.135621
H	3.525851	-1.587527	0.904093
H	3.389797	-3.353057	-0.838788
H	1.778941	-2.804768	-0.399095
H	2.523014	-2.256701	-1.911920
H	5.101591	-0.053701	-0.236354
H	4.525370	-0.605087	-1.817918
H	5.371755	-1.717150	-0.743507
H	2.516390	2.351824	-0.175213
H	-2.327748	2.553782	0.760413
H	1.300762	4.457343	-0.497575
H	-1.131688	4.567020	-0.032715
H	-1.182853	-2.445344	1.657752
H	-2.633286	-2.865166	0.902521
H	-1.447347	-0.724180	-2.706413
H	0.279964	-1.115915	-2.628148
H	-0.291142	0.478872	-2.101093

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	1.923571
P2	N7	1.637602
P2	O5	1.610025
P2	O4	1.635905
O3	C11	1.321227
O3	C8	1.448118
O4	C10	1.368953
O5	C18	1.428584
O6	C11	1.206707
N7	H30	1.012834
N7	H31	1.009903
C8	H19	1.091882
C8	C12	1.514810
C8	C13	1.512678
C9	C11	1.487992
C9	C14	1.393813
C9	C10	1.395873
C10	C15	1.385611
C12	H20	1.090681
C12	H22	1.091449
C12	H21	1.089894
C13	H25	1.090173
C13	H24	1.091407
C13	H23	1.090545
C14	H26	1.081816
C14	C16	1.384697
C15	H27	1.081955
C15	C17	1.386141
C16	C17	1.387335
C16	H28	1.081658
C17	H29	1.082045
C18	H33	1.087064
C18	H32	1.089333
C18	H34	1.090071

Solvation input


CPCM Dielectric	-0.02854061Eh
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	-1524.24004933	Eh
Nuclear Repulsion	1751.98653795	Eh
Electronic Energy	-3276.22658728	Eh
One Electron Energy	-5577.76627554	Eh
Two Electron Energy	2301.53968826	Eh
Potential Energy	-3043.65526115	Eh
Kinetic Energy	1519.41521182	Eh
Virial Ratio	2.00317546
Dispersion correction	-0.018987074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.72893	-19.53094	2.19799
y	-4.67239	4.46440	-0.20799
z	-9.39053	8.23769	-1.15284
μ [Debye]			6.33081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24004933	Eh
Final Single Point Energy	-1524.2590364
CPCM Dielectric	-0.02854061	Eh
Nuclear Repulsion	1751.98653795	Eh
Dispersion correction	-0.018987074	Eh

Report data

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