Isofenphos_CONF129_octanol

Title:	Isofenphos_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382920
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_octanol
S	2.395723	1.687758	0.998262
P	1.187166	0.326851	0.369000
O	-0.288996	0.319796	1.075893
O	0.715414	0.463963	-1.156388
O	-1.774386	-1.221628	-0.524840
O	-2.731868	-0.084224	-2.191884
N	1.699135	-1.218423	0.568712
C	2.657156	-1.668652	1.580847
C	2.023482	-1.778967	2.959676
C	3.247932	-2.990978	1.120307
C	-1.241536	1.264440	0.813017
C	-2.183702	1.070833	-0.201079
C	1.581052	0.964371	-2.190329
C	-1.813511	-2.473247	-1.252560
C	-1.259281	2.413490	1.589515
C	-3.141418	2.063012	-0.410226
C	-2.243880	-0.126487	-1.086923
C	-2.230976	3.377558	1.375048
C	-3.174641	3.203804	0.372486
C	-1.714901	-3.557801	-0.202122
C	-0.687494	-2.554023	-2.264779
C	2.686213	0.001823	-2.553376
H	3.454385	-0.923937	1.616496
H	1.036820	-1.933732	0.284756
H	2.750506	-2.129266	3.694021
H	1.188342	-2.483008	2.953562
H	1.649150	-0.813031	3.302177
H	2.479230	-3.764881	1.051016
H	3.720821	-2.893101	0.142603
H	4.001994	-3.339642	1.826280
H	0.923274	1.137426	-3.040995
H	1.989902	1.928809	-1.881389
H	-2.775884	-2.548089	-1.764614
H	-0.516886	2.541339	2.366330
H	-3.878162	1.931890	-1.191720
H	-2.245114	4.267550	1.990447
H	-3.935624	3.952908	0.200540
H	-2.537372	-3.504160	0.512239
H	-1.756003	-4.535976	-0.681637
H	-0.774201	-3.495949	0.349731
H	-0.720600	-1.747275	-2.996196
H	-0.772719	-3.493089	-2.813059
H	0.289551	-2.545504	-1.779802
H	2.294741	-0.977257	-2.831052
H	3.404108	-0.127348	-1.742877
H	3.229124	0.399164	-3.411944

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	1.925785
P2	O4	1.602547
P2	N7	1.640082
P2	O3	1.636705
O3	C11	1.367036
O4	C13	1.438322
O5	C17	1.317458
O5	C14	1.448329
O6	C17	1.208659
N7	H24	1.015362
N7	C8	1.464557
C8	H23	1.091533
C8	C10	1.519756
C8	C9	1.521473
C9	H26	1.092323
C9	H25	1.091117
C9	H27	1.091084
C10	H30	1.090217
C10	H29	1.090463
C10	H28	1.092991
C11	C15	1.386932
C11	C12	1.397695
C12	C16	1.394769
C12	C17	1.490609
C13	H32	1.092128
C13	H31	1.089152
C13	C22	1.509862
C14	H33	1.092686
C14	C21	1.516254
C14	C20	1.513077
C15	H34	1.082099
C15	C18	1.385501
C16	C19	1.383889
C16	H35	1.081997
C18	H36	1.082128
C18	C19	1.387741
C19	H37	1.081581
C20	H39	1.090161
C20	H40	1.092375
C20	H38	1.090710
C21	H43	1.090822
C21	H42	1.090743
C21	H41	1.089454
C22	H45	1.090398
C22	H46	1.090766
C22	H44	1.090391

Solvation input


CPCM Dielectric	-0.02794463Eh
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	-1681.51071866	Eh
Nuclear Repulsion	2404.60036100	Eh
Electronic Energy	-4086.11107966	Eh
One Electron Energy	-7090.30874408	Eh
Two Electron Energy	3004.19766443	Eh
Potential Energy	-3357.35240898	Eh
Kinetic Energy	1675.84169032	Eh
Virial Ratio	2.00338279
Dispersion correction	-0.027457816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87945	-10.69885	0.18060
y	-24.15194	22.37789	-1.77405
z	-3.91399	3.86173	-0.05226
μ [Debye]			4.53453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51071866	Eh
Final Single Point Energy	-1681.53817648
CPCM Dielectric	-0.02794463	Eh
Nuclear Repulsion	2404.600361	Eh
Dispersion correction	-0.027457816	Eh

Report data

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