Isofenphos_CONF66_octanol

Title:	Isofenphos_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382904
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_CONF66_octanol
S	2.670281	1.633569	-0.708751
P	1.513054	0.188409	-0.176561
O	0.625732	0.505368	1.170377
O	0.351376	-0.228612	-1.196596
O	-2.812040	-1.004481	-0.174801
O	-1.258375	-1.559430	1.337144
N	2.250560	-1.233161	0.180382
C	3.586488	-1.351813	0.769043
C	3.599368	-1.002345	2.250088
C	4.091972	-2.763147	0.517359
C	-0.482462	1.304625	1.135629
C	-1.739565	0.739229	0.916596
C	0.180437	0.332605	-2.509725
C	-3.123578	-2.387213	-0.473092
C	-0.340183	2.671628	1.313784
C	-2.854193	1.574502	0.886023
C	-1.887371	-0.728702	0.728207
C	-1.462664	3.485313	1.294972
C	-2.720487	2.938692	1.083803
C	-2.131427	-2.930625	-1.481948
C	-4.544772	-2.394951	-0.991312
C	-0.775976	1.498354	-2.489586
H	4.230013	-0.650721	0.233980
H	1.619072	-1.986091	0.438140
H	4.598104	-1.132707	2.669521
H	2.913857	-1.642605	2.809411
H	3.306322	0.035104	2.417422
H	4.108703	-2.994322	-0.548288
H	5.104449	-2.881552	0.903477
H	3.460163	-3.503077	1.015029
H	1.148575	0.627245	-2.918810
H	-0.205759	-0.480345	-3.124062
H	-3.070666	-2.967883	0.450578
H	0.644735	3.090412	1.472835
H	-3.837121	1.154190	0.718996
H	-1.350824	4.551556	1.442058
H	-3.596498	3.573051	1.072013
H	-2.392920	-3.960380	-1.728522
H	-2.152233	-2.351066	-2.406754
H	-1.111462	-2.937595	-1.098076
H	-4.643296	-1.809031	-1.906849
H	-5.242673	-2.001449	-0.251257
H	-4.845470	-3.418448	-1.215522
H	-1.749712	1.212797	-2.091145
H	-0.924702	1.855176	-3.509921
H	-0.385695	2.329337	-1.900647

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	1.926367
P2	O3	1.643790
P2	O4	1.601210
P2	N7	1.640788
O3	C11	1.366789
O4	C13	1.438225
O5	C17	1.321548
O5	C14	1.448441
O6	C17	1.206876
N7	C8	1.464686
N7	H24	1.015933
C8	C9	1.521771
C8	C10	1.520106
C8	H23	1.091763
C9	H25	1.091051
C9	H26	1.092108
C9	H27	1.090952
C10	H28	1.090562
C10	H29	1.090053
C10	H30	1.092865
C11	C15	1.385886
C11	C12	1.395692
C12	C16	1.393202
C12	C17	1.487333
C13	H32	1.089700
C13	H31	1.091538
C13	C22	1.508013
C14	H33	1.092311
C14	C21	1.512747
C14	C20	1.515734
C15	H34	1.082008
C15	C18	1.386507
C16	C19	1.384922
C16	H35	1.081992
C18	H36	1.082135
C18	C19	1.387626
C19	H37	1.081640
C20	H40	1.089833
C20	H38	1.090675
C20	H39	1.091599
C21	H42	1.090684
C21	H41	1.091429
C21	H43	1.090062
C22	H44	1.090165
C22	H45	1.091112
C22	H46	1.090734

Solvation input


CPCM Dielectric	-0.02581601Eh
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	-1681.51019442	Eh
Nuclear Repulsion	2383.09866363	Eh
Electronic Energy	-4064.60885805	Eh
One Electron Energy	-7047.97182455	Eh
Two Electron Energy	2983.36296649	Eh
Potential Energy	-3357.35286328	Eh
Kinetic Energy	1675.84266886	Eh
Virial Ratio	2.00338190
Dispersion correction	-0.027035036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.48409	2.83027	-1.65382
y	-15.52315	14.74466	-0.77849
z	-7.73023	6.86855	-0.86169
μ [Debye]			5.13650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51019442	Eh
Final Single Point Energy	-1681.53722946
CPCM Dielectric	-0.02581601	Eh
Nuclear Repulsion	2383.09866363	Eh
Dispersion correction	-0.027035036	Eh

Report data

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