Isofenphos_CONF144_octanol

Title:	Isofenphos_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382913
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_CONF144_octanol
S	2.235222	2.349569	-1.149785
P	1.561904	0.776041	-0.264048
O	0.579108	1.046511	1.016116
O	0.562333	-0.145542	-1.115793
O	-2.478756	-1.272204	-0.095958
O	-0.961493	-1.291259	1.551015
N	2.731075	-0.179946	0.358954
C	2.530406	-1.386949	1.165331
C	3.495057	-2.467954	0.704655
C	2.685441	-1.090024	2.649885
C	-0.665249	1.600527	0.873851
C	-1.789299	0.785689	0.729315
C	0.658407	-0.295701	-2.540586
C	-2.554952	-2.717733	-0.152989
C	-0.789312	2.980712	0.885176
C	-3.040149	1.385435	0.594945
C	-1.674510	-0.696742	0.779645
C	-2.044266	3.559187	0.771958
C	-3.171272	2.763784	0.625179
C	-1.520319	-3.234658	-1.131688
C	-3.971502	-3.055132	-0.561650
C	1.758812	-1.243342	-2.951201
H	1.514472	-1.738639	0.982726
H	3.644779	0.247987	0.429000
H	3.339038	-2.715339	-0.346001
H	3.356076	-3.378671	1.288371
H	4.532694	-2.149632	0.828491
H	2.514125	-1.989693	3.242632
H	3.693598	-0.732393	2.872337
H	1.977192	-0.332296	2.984421
H	-0.315407	-0.673376	-2.850244
H	0.796365	0.685484	-3.000664
H	-2.358395	-3.122981	0.841528
H	0.094376	3.595394	0.992717
H	-3.922537	0.768894	0.484804
H	-2.137823	4.637024	0.794097
H	-4.150855	3.214110	0.537197
H	-0.504451	-2.996904	-0.815177
H	-1.593876	-4.320498	-1.200805
H	-1.680913	-2.824821	-2.130555
H	-4.696270	-2.674672	0.159310
H	-4.088815	-4.138068	-0.606329
H	-4.215848	-2.651366	-1.545633
H	1.652621	-2.215239	-2.467694
H	2.748413	-0.845536	-2.724399
H	1.707178	-1.400988	-4.029270

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	1.927142
P2	N7	1.633709
P2	O4	1.604346
P2	O3	1.636417
O3	C11	1.369525
O4	C13	1.435901
O5	C17	1.320852
O5	C14	1.448659
O6	C17	1.207003
N7	H24	1.011379
N7	C8	1.465390
C8	C10	1.521874
C8	H23	1.090483
C8	C9	1.520311
C9	H27	1.092408
C9	H25	1.090605
C9	H26	1.090617
C10	H28	1.090918
C10	H30	1.089809
C10	H29	1.092596
C11	C12	1.395830
C11	C15	1.385796
C12	C17	1.487720
C12	C16	1.393692
C13	H32	1.092441
C13	C22	1.509145
C13	H31	1.089422
C14	H33	1.091753
C14	C21	1.512434
C14	C20	1.515100
C15	H34	1.081806
C15	C18	1.386492
C16	C19	1.384902
C16	H35	1.082064
C18	H36	1.082116
C18	C19	1.387210
C19	H37	1.081720
C20	H39	1.090521
C20	H38	1.090272
C20	H40	1.091555
C21	H42	1.090188
C21	H41	1.090790
C21	H43	1.091309
C22	H45	1.090412
C22	H46	1.090757
C22	H44	1.090706

Solvation input


CPCM Dielectric	-0.02666118Eh
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	-1681.51306948	Eh
Nuclear Repulsion	2386.23712794	Eh
Electronic Energy	-4067.75019742	Eh
One Electron Energy	-7054.38539868	Eh
Two Electron Energy	2986.63520126	Eh
Potential Energy	-3357.35177598	Eh
Kinetic Energy	1675.83870650	Eh
Virial Ratio	2.00338598
Dispersion correction	-0.027056110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16995	-1.11918	-0.94923
y	-27.12961	25.46974	-1.65987
z	-5.01766	4.37620	-0.64145
μ [Debye]			5.12642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51306948	Eh
Final Single Point Energy	-1681.54012559
CPCM Dielectric	-0.02666118	Eh
Nuclear Repulsion	2386.23712794	Eh
Dispersion correction	-0.027056110	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License