Isofenphos_CONF101_water

Title:	Isofenphos_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382898
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_CONF101_water
S	2.370462	2.622621	0.414008
P	1.575650	1.048755	-0.371629
O	0.034369	1.243813	-0.912665
O	2.124972	0.627004	-1.816244
O	-2.820536	-1.654543	-1.003523
O	-0.603898	-1.445179	-1.169543
N	1.598505	-0.275245	0.585821
C	1.905290	-0.341751	2.013903
C	0.639213	-0.302904	2.855950
C	2.723195	-1.594817	2.283783
C	-1.005337	1.261593	-0.018927
C	-1.867498	0.165746	0.072469
C	3.519792	0.765094	-2.152819
C	-2.829946	-2.934215	-1.690420
C	-1.224581	2.402474	0.738211
C	-2.935101	0.234865	0.969461
C	-1.673382	-1.051285	-0.759176
C	-2.286044	2.446198	1.627287
C	-3.134484	1.356108	1.755020
C	-4.199062	-3.061508	-2.318741
C	-2.535248	-4.041138	-0.699835
C	4.421789	-0.169496	-1.383790
H	2.514839	0.531490	2.249272
H	1.118286	-1.090722	0.219124
H	-0.018857	-1.139406	2.611579
H	0.086019	0.623542	2.695584
H	0.882424	-0.367788	3.917425
H	2.988880	-1.657735	3.339285
H	2.158730	-2.495026	2.029892
H	3.645504	-1.597269	1.701936
H	3.566293	0.551876	-3.219167
H	3.821779	1.803744	-2.004618
H	-2.070575	-2.917038	-2.474030
H	-0.566855	3.253403	0.625986
H	-3.612659	-0.601414	1.068933
H	-2.446537	3.335708	2.221571
H	-3.959086	1.383746	2.453824
H	-4.260187	-4.005442	-2.859734
H	-4.988714	-3.056433	-1.565979
H	-4.389827	-2.258644	-3.030916
H	-1.551122	-3.935564	-0.243601
H	-2.557277	-5.002283	-1.213612
H	-3.284352	-4.068044	0.092996
H	4.109893	-1.208651	-1.487112
H	4.468985	0.078904	-0.323196
H	5.432392	-0.083041	-1.784603

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	1.930286
P2	O3	1.645088
P2	O4	1.602043
P2	N7	1.634077
O3	C11	1.371157
O4	C13	1.441483
O5	C14	1.452404
O5	C17	1.318934
O6	C17	1.211342
N7	C8	1.462176
N7	H24	1.014928
C8	C9	1.521020
C8	C10	1.520519
C8	H23	1.090641
C9	H25	1.092021
C9	H27	1.090913
C9	H26	1.090891
C10	H29	1.092455
C10	H28	1.090244
C10	H30	1.090507
C11	C15	1.386699
C11	C12	1.397339
C12	C16	1.396119
C12	C17	1.486768
C13	H32	1.091766
C13	H31	1.088450
C13	C22	1.509458
C14	C20	1.511777
C14	H33	1.091322
C14	C21	1.514392
C15	H34	1.081332
C15	C18	1.385306
C16	C19	1.383489
C16	H35	1.080899
C18	C19	1.387250
C18	H36	1.081739
C19	H37	1.081230
C20	H39	1.090975
C20	H40	1.090034
C20	H38	1.089689
C21	H42	1.090070
C21	H41	1.089862
C21	H43	1.091083
C22	H46	1.090616
C22	H44	1.089861
C22	H45	1.090316

Solvation input


CPCM Dielectric	-0.03024402Eh
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	-1681.49801337	Eh
Nuclear Repulsion	2349.42984557	Eh
Electronic Energy	-4030.92785895	Eh
One Electron Energy	-6980.90397032	Eh
Two Electron Energy	2949.97611137	Eh
Potential Energy	-3357.35285118	Eh
Kinetic Energy	1675.85483780	Eh
Virial Ratio	2.00336734
Dispersion correction	-0.025801837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60083	-0.74549	-1.34632
y	-24.13431	21.97194	-2.16237
z	6.45697	-5.59985	0.85712
μ [Debye]			6.83128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49801337	Eh
Final Single Point Energy	-1681.52381521
CPCM Dielectric	-0.03024402	Eh
Nuclear Repulsion	2349.42984557	Eh
Dispersion correction	-0.025801837	Eh

Report data

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