Isofenphos_CONF125_octanol

Title:	Isofenphos_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382921
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_CONF125_octanol
S	2.705598	1.781978	-0.232586
P	1.448158	0.434894	0.328183
O	0.307927	0.948670	1.385911
O	0.573267	-0.196746	-0.864715
O	-2.593587	-1.138897	-0.439257
O	-1.397829	-1.291060	1.447337
N	2.047496	-0.804410	1.215851
C	3.330052	-1.452232	0.932489
C	3.846196	-2.087012	2.212869
C	3.220779	-2.465683	-0.197496
C	-0.826967	1.586769	0.966071
C	-1.942549	0.853198	0.556819
C	0.301025	0.458127	-2.117185
C	-2.730087	-2.575578	-0.567235
C	-0.845392	2.972449	0.956242
C	-3.081390	1.543516	0.145510
C	-1.929205	-0.634685	0.584923
C	-1.994335	3.640874	0.562555
C	-3.114178	2.927975	0.159107
C	-1.490392	-3.157122	-1.216320
C	-3.978175	-2.804202	-1.390495
C	1.155020	-0.125253	-3.214343
H	4.021644	-0.661848	0.633382
H	1.351626	-1.422075	1.622468
H	3.959513	-1.345480	3.004157
H	4.817969	-2.551496	2.043514
H	3.166871	-2.864365	2.571138
H	2.496364	-3.246455	0.045467
H	2.908745	-1.993405	-1.130092
H	4.182120	-2.948331	-0.379751
H	-0.758978	0.299072	-2.316759
H	0.465099	1.533689	-2.030161
H	-2.867622	-3.005570	0.427482
H	0.033608	3.520255	1.269700
H	-3.957568	0.994794	-0.173637
H	-2.010763	4.722766	0.569746
H	-4.011249	3.448198	-0.148676
H	-0.595861	-3.007393	-0.612460
H	-1.620596	-4.232483	-1.343558
H	-1.320959	-2.723857	-2.203760
H	-4.152631	-3.874838	-1.497705
H	-3.883904	-2.379189	-2.391397
H	-4.858286	-2.372834	-0.912023
H	0.996483	-1.199173	-3.319650
H	2.214689	0.057335	-3.034436
H	0.891864	0.344508	-4.163228

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	1.926202
P2	N7	1.637997
P2	O4	1.608543
P2	O3	1.637950
O3	C11	1.367999
O4	C13	1.439325
O5	C17	1.320825
O5	C14	1.448814
O6	C17	1.207040
N7	C8	1.464554
N7	H24	1.015422
C8	C9	1.519448
C8	C10	1.521805
C8	H23	1.092003
C9	H25	1.090343
C9	H26	1.090307
C9	H27	1.092757
C10	H29	1.090939
C10	H30	1.091028
C10	H28	1.092434
C11	C12	1.396473
C11	C15	1.385837
C12	C17	1.488208
C12	C16	1.393798
C13	H32	1.091479
C13	C22	1.507778
C13	H31	1.090291
C14	C20	1.515371
C14	H33	1.092369
C14	C21	1.512531
C15	H34	1.082122
C15	C18	1.386309
C16	C19	1.384914
C16	H35	1.081961
C18	H36	1.082041
C18	C19	1.387459
C19	H37	1.081711
C20	H38	1.089611
C20	H40	1.091542
C20	H39	1.090662
C21	H42	1.091480
C21	H41	1.090041
C21	H43	1.090692
C22	H46	1.091013
C22	H45	1.090231
C22	H44	1.090655

Solvation input


CPCM Dielectric	-0.02587104Eh
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	-1681.51107514	Eh
Nuclear Repulsion	2385.90058698	Eh
Electronic Energy	-4067.41166212	Eh
One Electron Energy	-7053.22600547	Eh
Two Electron Energy	2985.81434335	Eh
Potential Energy	-3357.34920259	Eh
Kinetic Energy	1675.83812745	Eh
Virial Ratio	2.00338514
Dispersion correction	-0.027123000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53923	-2.23540	-1.69617
y	-23.30706	22.11419	-1.19287
z	-13.59018	12.14368	-1.44650
μ [Debye]			6.42643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51107514	Eh
Final Single Point Energy	-1681.53819814
CPCM Dielectric	-0.02587104	Eh
Nuclear Repulsion	2385.90058698	Eh
Dispersion correction	-0.027123000	Eh

Report data

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