Isofenphos_CONF134_octanol

Title:	Isofenphos_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382918
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_CONF134_octanol
S	2.509942	2.068986	0.167763
P	1.347310	0.580102	-0.223688
O	-0.088564	0.970994	-0.910021
O	1.784491	-0.346075	-1.456848
O	-1.307680	-1.453142	-0.736965
O	-3.472671	-1.147304	-1.201338
N	1.029666	-0.390526	1.055954
C	1.351654	-0.149949	2.461020
C	0.150117	0.397439	3.216356
C	1.873063	-1.437886	3.079216
C	-1.161363	1.386821	-0.173958
C	-2.297691	0.578711	-0.092291
C	3.161803	-0.643120	-1.732927
C	-1.261702	-2.742713	-1.397120
C	-1.149001	2.647390	0.406736
C	-3.416628	1.066540	0.582532
C	-2.426370	-0.753178	-0.745683
C	-2.261483	3.100168	1.096774
C	-3.396831	2.307879	1.192453
C	-0.164605	-3.530996	-0.715507
C	-1.006793	-2.544993	-2.877213
C	3.802762	-1.535028	-0.696948
H	2.149863	0.593327	2.479732
H	0.388028	-1.158166	0.893730
H	0.391589	0.551003	4.269337
H	-0.695091	-0.292442	3.163045
H	-0.169985	1.355568	2.805172
H	1.109567	-2.219656	3.072041
H	2.743611	-1.809960	2.537491
H	2.167422	-1.273132	4.116273
H	3.148643	-1.133306	-2.705700
H	3.719114	0.290456	-1.838628
H	-2.217085	-3.249393	-1.245722
H	-0.273534	3.274998	0.305004
H	-4.308149	0.455920	0.640267
H	-2.241027	4.081680	1.551896
H	-4.268499	2.662212	1.725839
H	-0.354218	-3.642264	0.353203
H	-0.117732	-4.531674	-1.145595
H	0.812884	-3.065489	-0.850567
H	-1.798472	-1.970089	-3.357797
H	-0.962000	-3.516131	-3.371442
H	-0.056904	-2.036539	-3.049163
H	3.913170	-1.035760	0.265929
H	4.802054	-1.807705	-1.039222
H	3.237337	-2.455934	-0.549924

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	1.929177
P2	O3	1.638775
P2	N7	1.637223
P2	O4	1.603002
O3	C11	1.365869
O4	C13	1.435773
O5	C17	1.319656
O5	C14	1.449452
O6	C17	1.207354
N7	C8	1.461425
N7	H24	1.013552
C8	H23	1.090847
C8	C9	1.521137
C8	C10	1.520794
C9	H25	1.091174
C9	H26	1.092316
C9	H27	1.090664
C10	H30	1.090540
C10	H29	1.090761
C10	H28	1.092768
C11	C15	1.387945
C11	C12	1.396765
C12	C16	1.394770
C12	C17	1.489096
C13	H32	1.092398
C13	H31	1.089377
C13	C22	1.509828
C14	C21	1.514842
C14	H33	1.091972
C14	C20	1.513145
C15	H34	1.081981
C15	C18	1.385199
C16	H35	1.082127
C16	C19	1.383227
C18	H36	1.082091
C18	C19	1.387765
C19	H37	1.081600
C20	H38	1.091089
C20	H39	1.090197
C20	H40	1.091065
C21	H42	1.090586
C21	H41	1.090060
C21	H43	1.091046
C22	H44	1.090225
C22	H46	1.090591
C22	H45	1.090912

Solvation input


CPCM Dielectric	-0.02617603Eh
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	-1681.50940545	Eh
Nuclear Repulsion	2412.81251978	Eh
Electronic Energy	-4094.32192523	Eh
One Electron Energy	-7106.24781272	Eh
Two Electron Energy	3011.92588749	Eh
Potential Energy	-3357.36107539	Eh
Kinetic Energy	1675.85166993	Eh
Virial Ratio	2.00337604
Dispersion correction	-0.028797524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11931	-8.62952	0.48979
y	-21.36545	19.58169	-1.78376
z	8.80877	-7.62318	1.18559
μ [Debye]			5.58461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50940545	Eh
Final Single Point Energy	-1681.53820298
CPCM Dielectric	-0.02617603	Eh
Nuclear Repulsion	2412.81251978	Eh
Dispersion correction	-0.028797524	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License