Isofenphos_CONF129_water

Title:	Isofenphos_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382896
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_CONF129_water
S	2.391785	1.694611	0.948890
P	1.200936	0.308782	0.339997
O	-0.267263	0.288226	1.067701
O	0.706271	0.430233	-1.179080
O	-1.777750	-1.224080	-0.532132
O	-2.727539	-0.064102	-2.188111
N	1.741444	-1.227503	0.541161
C	2.649038	-1.652081	1.611668
C	1.949776	-1.730813	2.960646
C	3.260249	-2.985929	1.217983
C	-1.221092	1.241392	0.826834
C	-2.172419	1.064909	-0.182142
C	1.544485	0.937457	-2.234027
C	-1.805570	-2.469027	-1.276228
C	-1.225255	2.380215	1.617611
C	-3.124182	2.066389	-0.373758
C	-2.241548	-0.121438	-1.080227
C	-2.192595	3.352855	1.421729
C	-3.143508	3.197965	0.422785
C	-1.683513	-3.562458	-0.238117
C	-0.685197	-2.525936	-2.296039
C	2.652736	-0.012959	-2.616426
H	3.444266	-0.906577	1.666494
H	1.090217	-1.951636	0.251921
H	2.643273	-2.062648	3.734277
H	1.118811	-2.438619	2.929038
H	1.557280	-0.759251	3.264168
H	2.492989	-3.758796	1.131232
H	3.784567	-2.916387	0.264992
H	3.974972	-3.312792	1.973130
H	0.866990	1.098492	-3.070823
H	1.946967	1.907212	-1.935465
H	-2.771248	-2.549369	-1.780402
H	-0.476341	2.493034	2.390228
H	-3.869390	1.949405	-1.148986
H	-2.196423	4.235305	2.047356
H	-3.899502	3.954636	0.264980
H	-2.502422	-3.529810	0.480664
H	-1.711662	-4.534520	-0.729665
H	-0.739464	-3.489671	0.305983
H	-0.722139	-1.706978	-3.013279
H	-0.774678	-3.455434	-2.858789
H	0.293643	-2.526301	-1.815666
H	2.266382	-0.999006	-2.875198
H	3.391029	-0.123896	-1.822514
H	3.168581	0.384014	-3.491092

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	1.925979
P2	O4	1.602198
P2	N7	1.640971
P2	O3	1.638775
O3	C11	1.369793
O4	C13	1.439719
O5	C17	1.315802
O5	C14	1.450636
O6	C17	1.211149
N7	H24	1.015936
N7	C8	1.466281
C8	H23	1.091407
C8	C10	1.519117
C8	C9	1.521482
C9	H25	1.090668
C9	H26	1.092012
C9	H27	1.090922
C10	H30	1.089915
C10	H29	1.089925
C10	H28	1.092491
C11	C15	1.386457
C11	C12	1.397928
C12	C16	1.394823
C12	C17	1.489548
C13	H32	1.091584
C13	H31	1.088650
C13	C22	1.509218
C14	H33	1.092328
C14	C21	1.516077
C14	C20	1.512668
C15	H34	1.081914
C15	C18	1.385693
C16	C19	1.383950
C16	H35	1.081665
C18	H36	1.081731
C18	C19	1.387846
C19	H37	1.081194
C20	H39	1.089640
C20	H40	1.092049
C20	H38	1.090103
C21	H43	1.090361
C21	H42	1.090257
C21	H41	1.089261
C22	H45	1.089807
C22	H46	1.090286
C22	H44	1.090193

Solvation input


CPCM Dielectric	-0.03387695Eh
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	-1681.49933411	Eh
Nuclear Repulsion	2406.89789808	Eh
Electronic Energy	-4088.39723220	Eh
One Electron Energy	-7095.08470293	Eh
Two Electron Energy	3006.68747073	Eh
Potential Energy	-3357.34546433	Eh
Kinetic Energy	1675.84613021	Eh
Virial Ratio	2.00337334
Dispersion correction	-0.027545263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.64789	-10.44162	0.20627
y	-23.95361	22.09527	-1.85834
z	-3.76630	3.78772	0.02143
μ [Debye]			4.75285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49933411	Eh
Final Single Point Energy	-1681.52687938
CPCM Dielectric	-0.03387695	Eh
Nuclear Repulsion	2406.89789808	Eh
Dispersion correction	-0.027545263	Eh

Report data

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