Isofenphos_CONF143_octanol

Title:	Isofenphos_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382914
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF143_octanol
S	0.263716	0.330566	2.310785
P	1.148979	0.298982	0.601014
O	0.172724	0.398378	-0.704440
O	2.092335	1.560031	0.283272
O	-1.700444	-1.374729	-0.145301
O	-3.798346	-0.665980	0.101838
N	2.040883	-1.039968	0.294322
C	2.722956	-1.327484	-0.971869
C	4.092503	-1.921990	-0.684286
C	1.893562	-2.248479	-1.856554
C	-0.852083	1.292401	-0.820072
C	-2.177138	0.904029	-0.590391
C	2.883263	2.193784	1.304083
C	-2.051726	-2.716095	0.273272
C	-0.554737	2.588350	-1.222308
C	-3.179817	1.859862	-0.778111
C	-2.639350	-0.451465	-0.171755
C	-1.568448	3.512977	-1.402007
C	-2.888417	3.149697	-1.176734
C	-0.839494	-3.287229	0.974831
C	-2.468008	-3.525248	-0.938681
C	4.051429	1.355264	1.765535
H	2.866165	-0.376616	-1.490259
H	1.808271	-1.850330	0.853667
H	4.621960	-2.132730	-1.614343
H	4.003046	-2.861633	-0.134326
H	4.705915	-1.240791	-0.093931
H	0.916815	-1.820437	-2.080243
H	2.402317	-2.431793	-2.804065
H	1.737020	-3.215388	-1.373393
H	3.232638	3.120576	0.850528
H	2.239581	2.457233	2.146392
H	-2.879414	-2.660610	0.982544
H	0.473703	2.865288	-1.410035
H	-4.209437	1.577588	-0.607460
H	-1.323449	4.517704	-1.720723
H	-3.687237	3.864982	-1.318113
H	0.011979	-3.385323	0.299802
H	-0.544809	-2.668633	1.823189
H	-1.079041	-4.281119	1.353846
H	-2.714250	-4.542851	-0.633269
H	-1.662621	-3.581826	-1.673180
H	-3.349886	-3.106421	-1.424711
H	4.692628	1.063834	0.933035
H	3.733351	0.456658	2.294045
H	4.654064	1.946200	2.456769

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	1.925618
P2	O4	1.606588
P2	N7	1.637785
P2	O3	1.633145
O3	C11	1.364873
O4	C13	1.438494
O5	C14	1.448401
O5	C17	1.317065
O6	C17	1.210017
N7	C8	1.466673
N7	H24	1.011762
C8	H23	1.092423
C8	C9	1.520461
C8	C10	1.522759
C9	H26	1.092423
C9	H27	1.090333
C9	H25	1.090753
C10	H29	1.090969
C10	H28	1.089629
C10	H30	1.092183
C11	C12	1.399770
C11	C15	1.389134
C12	C17	1.492066
C12	C16	1.397934
C13	C22	1.510187
C13	H32	1.092344
C13	H31	1.089366
C14	C20	1.512576
C14	H33	1.091427
C14	C21	1.515536
C15	C18	1.383776
C15	H34	1.081492
C16	H35	1.081165
C16	C19	1.381119
C18	H36	1.082165
C18	C19	1.387458
C19	H37	1.081542
C20	H39	1.090510
C20	H38	1.091005
C20	H40	1.090345
C21	H42	1.091484
C21	H43	1.090573
C21	H41	1.090609
C22	H46	1.090953
C22	H45	1.089949
C22	H44	1.090470

Solvation input


CPCM Dielectric	-0.02692156Eh
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	-1681.50983997	Eh
Nuclear Repulsion	2387.14210676	Eh
Electronic Energy	-4068.65194672	Eh
One Electron Energy	-7055.84245311	Eh
Two Electron Energy	2987.19050638	Eh
Potential Energy	-3357.35176742	Eh
Kinetic Energy	1675.84192746	Eh
Virial Ratio	2.00338213
Dispersion correction	-0.027227268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37947	-15.90799	2.47148
y	-17.57111	17.26757	-0.30354
z	-5.30923	4.12069	-1.18854
μ [Debye]			7.01322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50983997	Eh
Final Single Point Energy	-1681.53706723
CPCM Dielectric	-0.02692156	Eh
Nuclear Repulsion	2387.14210676	Eh
Dispersion correction	-0.027227268	Eh

Report data

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