Propetamphos_CONF413_octanol

Title:	Propetamphos_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394767
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_CONF413_octanol
S	-2.057485	-1.556851	-1.780833
P	-2.065561	-0.216216	-0.398774
O	-1.149475	-0.532912	0.912615
O	3.248872	0.653276	0.291640
O	-1.421037	1.195065	-0.809934
O	3.075253	-1.529760	0.746695
N	-3.552971	0.086303	0.227189
C	4.686697	0.581752	0.167128
C	-3.840897	0.808989	1.468558
C	0.142600	-1.008646	0.851621
C	5.204382	1.974910	0.454276
C	5.063911	0.100277	-1.219749
C	-3.277696	2.215362	1.516793
C	1.126888	-0.130404	0.625603
C	2.559783	-0.449180	0.568357
C	0.208478	-2.466667	1.112011
C	-1.809387	1.823896	-2.031061
H	5.074423	-0.109658	0.919048
H	-3.499060	0.242558	2.339388
H	-4.927146	0.859400	1.535125
H	-4.219559	-0.644686	0.018932
H	4.923790	2.309095	1.453954
H	4.832239	2.701187	-0.270619
H	6.293299	1.977945	0.399446
H	4.675133	0.770166	-1.988666
H	4.697878	-0.906353	-1.421359
H	6.150220	0.077338	-1.315419
H	-2.191173	2.232881	1.588444
H	-3.578747	2.798071	0.645740
H	-3.664630	2.718972	2.403106
H	0.868247	0.909708	0.477208
H	1.223247	-2.842716	1.151915
H	-0.337024	-3.000972	0.330384
H	-0.288241	-2.692963	2.058119
H	-1.250228	2.754055	-2.096955
H	-1.564544	1.197793	-2.890478
H	-2.877196	2.047963	-2.045202

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	1.925475
P2	O5	1.605048
P2	N7	1.641870
P2	O3	1.630721
O3	C10	1.378224
O4	C8	1.444977
O4	C15	1.329220
O5	C17	1.427374
O6	C15	1.210441
N7	H21	1.010968
N7	C9	1.464982
C8	C12	1.515763
C8	C11	1.513718
C8	H18	1.092595
C9	H19	1.093637
C9	H20	1.089454
C9	C13	1.515720
C10	C16	1.482555
C10	C14	1.338363
C11	H24	1.090301
C11	H22	1.090765
C11	H23	1.091532
C12	H25	1.091390
C12	H26	1.089922
C12	H27	1.090755
C13	H29	1.090374
C13	H28	1.089024
C13	H30	1.090363
C14	C15	1.469042
C14	H31	1.082012
C16	H34	1.092273
C16	H32	1.082941
C16	H33	1.092701
C17	H36	1.091124
C17	H37	1.091156
C17	H35	1.087289

Solvation input


CPCM Dielectric	-0.02352416Eh
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	-1488.52881911	Eh
Nuclear Repulsion	1604.38493232	Eh
Electronic Energy	-3092.91375144	Eh
One Electron Energy	-5234.50333912	Eh
Two Electron Energy	2141.58958768	Eh
Potential Energy	-2972.26561291	Eh
Kinetic Energy	1483.73679380	Eh
Virial Ratio	2.00322970
Dispersion correction	-0.016669333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90067	-11.92887	-1.02820
y	13.05399	-11.09946	1.95453
z	3.67295	-2.94027	0.73268
μ [Debye]			5.91436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52881911	Eh
Final Single Point Energy	-1488.54548844
CPCM Dielectric	-0.02352416	Eh
Nuclear Repulsion	1604.38493232	Eh
Dispersion correction	-0.016669333	Eh

Report data

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