Isofenphos_CONF93_water

Title:	Isofenphos_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382886
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_CONF93_water
S	2.658287	1.625634	-0.783740
P	1.539762	0.166080	-0.209751
O	0.650934	0.500883	1.135138
O	0.390284	-0.314674	-1.214918
O	-2.652249	-1.049895	-0.346766
O	-1.233968	-1.580983	1.302772
N	2.318101	-1.226509	0.183237
C	3.624199	-1.261862	0.850664
C	3.544747	-0.839964	2.310084
C	4.194690	-2.662410	0.704393
C	-0.468150	1.289577	1.083995
C	-1.711900	0.707748	0.840362
C	0.169679	0.242128	-2.526024
C	-2.868390	-2.438229	-0.709616
C	-0.345919	2.657753	1.263614
C	-2.837483	1.525426	0.784521
C	-1.825432	-0.760701	0.639743
C	-1.479473	3.455540	1.221945
C	-2.725325	2.891487	0.985158
C	-3.268257	-2.429561	-2.167757
C	-3.926209	-3.047619	0.186647
C	-0.772923	1.418541	-2.487912
H	4.269932	-0.564434	0.314277
H	1.700511	-1.980698	0.471853
H	4.522870	-0.920893	2.785863
H	2.849465	-1.475554	2.862125
H	3.215493	0.194873	2.412997
H	4.279554	-2.951075	-0.343277
H	5.187655	-2.714815	1.150055
H	3.564450	-3.397182	1.210724
H	1.125036	0.521939	-2.972218
H	-0.248058	-0.573623	-3.114645
H	-1.925162	-2.976145	-0.596078
H	0.630261	3.089372	1.439939
H	-3.810347	1.091093	0.596382
H	-1.385657	4.522967	1.370238
H	-3.608793	3.514142	0.954671
H	-3.408462	-3.454361	-2.510379
H	-4.205080	-1.892931	-2.325141
H	-2.496569	-1.974193	-2.789967
H	-4.089343	-4.086137	-0.101979
H	-4.876078	-2.519855	0.089417
H	-3.630991	-3.041331	1.235506
H	-0.365897	2.244159	-1.903239
H	-1.745429	1.145788	-2.080130
H	-0.928058	1.776898	-3.506332

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	1.926359
P2	O3	1.646461
P2	O4	1.600870
P2	N7	1.643032
O3	C11	1.370038
O4	C13	1.441421
O5	C17	1.319265
O5	C14	1.451154
O6	C17	1.209256
N7	C8	1.467174
N7	H24	1.016621
C8	H23	1.091370
C8	C9	1.521255
C8	C10	1.519339
C9	H26	1.091852
C9	H25	1.090706
C9	H27	1.090819
C10	H28	1.090019
C10	H30	1.092458
C10	H29	1.089652
C11	C15	1.385319
C11	C12	1.394559
C12	C16	1.392355
C12	C17	1.486432
C13	H31	1.090913
C13	H32	1.089233
C13	C22	1.507945
C14	H33	1.091753
C14	C20	1.512000
C14	C21	1.514472
C15	H34	1.081810
C15	C18	1.386775
C16	C19	1.385264
C16	H35	1.081899
C18	H36	1.081754
C18	C19	1.387938
C19	H37	1.081270
C20	H40	1.090875
C20	H39	1.091045
C20	H38	1.089616
C21	H43	1.089632
C21	H42	1.090981
C21	H41	1.090155
C22	H45	1.089242
C22	H46	1.090718
C22	H44	1.090485

Solvation input


CPCM Dielectric	-0.03133691Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1681.49814926	Eh
Nuclear Repulsion	2383.46950411	Eh
Electronic Energy	-4064.96765337	Eh
One Electron Energy	-7048.85758928	Eh
Two Electron Energy	2983.88993591	Eh
Potential Energy	-3357.35046696	Eh
Kinetic Energy	1675.85231770	Eh
Virial Ratio	2.00336893
Dispersion correction	-0.026997602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.64884	3.95072	-1.69812
y	-15.23117	14.46870	-0.76247
z	-5.75774	4.82016	-0.93758
μ [Debye]			5.29771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49814926	Eh
Final Single Point Energy	-1681.52514686
CPCM Dielectric	-0.03133691	Eh
Nuclear Repulsion	2383.46950411	Eh
Dispersion correction	-0.026997602	Eh

Report data

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