Propetamphos_CONF254_octanol

Title:	Propetamphos_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394823
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF254_octanol
S	-2.624154	-1.784703	-1.365115
P	-2.135391	-0.308308	-0.227693
O	-1.090837	-0.634909	0.980485
O	3.276347	0.624036	0.362573
O	-1.302231	0.872310	-0.930884
O	3.113081	-1.602799	0.514801
N	-3.381430	0.339771	0.604397
C	4.704843	0.574420	0.157910
C	-3.317046	1.540051	1.428080
C	0.189752	-1.107490	0.805796
C	5.241146	1.918101	0.603252
C	5.010431	0.286650	-1.299473
C	-3.835977	2.778889	0.722596
C	1.167359	-0.204928	0.661760
C	2.595862	-0.508188	0.512844
C	0.267566	-2.587038	0.881968
C	-1.628205	1.335943	-2.239411
H	5.127205	-0.211114	0.788950
H	-2.287062	1.694096	1.750318
H	-3.892126	1.355228	2.336930
H	-4.300206	-0.019376	0.390904
H	4.837022	2.732564	-0.000664
H	6.325836	1.931125	0.496297
H	5.010081	2.116169	1.650577
H	4.634819	-0.686135	-1.616139
H	6.090131	0.286158	-1.453051
H	4.581118	1.051495	-1.949139
H	-3.231788	3.022053	-0.151996
H	-4.868559	2.645124	0.396591
H	-3.809268	3.636244	1.396735
H	0.902681	0.844531	0.656426
H	-0.310403	-3.028411	0.066730
H	-0.186371	-2.930264	1.814048
H	1.284366	-2.955774	0.831144
H	-0.818214	1.991592	-2.550785
H	-1.706915	0.508113	-2.945066
H	-2.563354	1.897612	-2.240156

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	1.926749
P2	O3	1.630170
P2	N7	1.632481
P2	O5	1.607013
O3	C10	1.376139
O4	C8	1.443935
O4	C15	1.329501
O5	C17	1.425994
O6	C15	1.210658
N7	H21	1.009314
N7	C9	1.457145
C8	C12	1.516628
C8	C11	1.513747
C8	H18	1.092550
C9	H20	1.091277
C9	C13	1.517141
C9	H19	1.090153
C10	C14	1.338312
C10	C16	1.483550
C11	H23	1.090028
C11	H24	1.090647
C11	H22	1.091504
C12	H27	1.091496
C12	H25	1.089804
C12	H26	1.090568
C13	H30	1.090979
C13	H28	1.090451
C13	H29	1.091054
C14	C15	1.467911
C14	H31	1.082334
C16	H33	1.092079
C16	H34	1.082789
C16	H32	1.092461
C17	H36	1.090618
C17	H37	1.090860
C17	H35	1.087619

Solvation input


CPCM Dielectric	-0.02425740Eh
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	-1488.52988021	Eh
Nuclear Repulsion	1594.84204750	Eh
Electronic Energy	-3083.37192770	Eh
One Electron Energy	-5215.25437353	Eh
Two Electron Energy	2131.88244583	Eh
Potential Energy	-2972.27479375	Eh
Kinetic Energy	1483.74491355	Eh
Virial Ratio	2.00322493
Dispersion correction	-0.016406904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.04272	-12.64521	-0.60249
y	15.82192	-13.27240	2.54953
z	0.01325	0.30916	0.32241
μ [Debye]			6.70910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52988021	Eh
Final Single Point Energy	-1488.54628711
CPCM Dielectric	-0.0242574	Eh
Nuclear Repulsion	1594.8420475	Eh
Dispersion correction	-0.016406904	Eh

Report data

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