Propetamphos_CONF214_octanol

Title:	Propetamphos_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394841
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_CONF214_octanol
S	-2.792239	-0.673460	1.725822
P	-2.240081	-0.492187	-0.109499
O	-0.983577	-1.431481	-0.568606
O	3.186787	0.472569	-0.744873
O	-3.201047	-1.116655	-1.231967
O	2.974895	-0.870835	1.033774
N	-1.935938	1.054224	-0.563921
C	4.548203	0.816685	-0.406285
C	-1.846615	2.213542	0.313201
C	0.248675	-1.389818	0.031985
C	4.561122	1.923197	0.630389
C	5.212703	1.229625	-1.701952
C	-0.450312	2.485962	0.840105
C	1.141804	-0.523361	-0.463337
C	2.507190	-0.354916	0.043154
C	0.416376	-2.377360	1.132201
C	-4.564700	-0.700262	-1.281166
H	5.050814	-0.068782	-0.009980
H	-2.538767	2.069661	1.141950
H	-2.211750	3.072746	-0.251233
H	-1.634579	1.201288	-1.519328
H	4.087409	1.619566	1.563908
H	4.053604	2.815593	0.259594
H	5.591508	2.196362	0.861020
H	6.255436	1.484753	-1.512385
H	4.729910	2.104016	-2.141935
H	5.199322	0.421549	-2.434453
H	-0.450370	3.391649	1.448900
H	-0.095985	1.663661	1.463075
H	0.263868	2.631131	0.028316
H	0.854004	0.098570	-1.301557
H	1.440322	-2.725864	1.219723
H	-0.234075	-3.234684	0.964133
H	0.130078	-1.933238	2.088635
H	-4.652859	0.381888	-1.393760
H	-5.008219	-1.181481	-2.149781
H	-5.105248	-1.012933	-0.386642

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	1.925134
P2	O5	1.604167
P2	O3	1.634581
P2	N7	1.640241
O3	C10	1.371456
O4	C8	1.444476
O4	C15	1.329500
O5	C17	1.426658
O6	C15	1.210887
N7	C9	1.456482
N7	H21	1.012545
C8	C12	1.513550
C8	C11	1.516321
C8	H18	1.092578
C9	C13	1.517070
C9	H20	1.090936
C9	H19	1.089312
C10	C16	1.487897
C10	C14	1.339317
C11	H23	1.091528
C11	H24	1.090644
C11	H22	1.089979
C12	H25	1.090100
C12	H26	1.091437
C12	H27	1.090745
C13	H28	1.091284
C13	H29	1.090788
C13	H30	1.090930
C14	H31	1.082700
C14	C15	1.466010
C16	H32	1.085164
C16	H33	1.089191
C16	H34	1.092692
C17	H35	1.091558
C17	H37	1.090930
C17	H36	1.087554

Solvation input


CPCM Dielectric	-0.02636432Eh
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	-1488.52857415	Eh
Nuclear Repulsion	1615.26035022	Eh
Electronic Energy	-3103.78892438	Eh
One Electron Energy	-5255.91758098	Eh
Two Electron Energy	2152.12865660	Eh
Potential Energy	-2972.27072164	Eh
Kinetic Energy	1483.74214748	Eh
Virial Ratio	2.00322592
Dispersion correction	-0.017709229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66962	-16.64190	0.02773
y	15.39231	-13.45465	1.93766
z	-2.38459	0.45598	-1.92862
μ [Debye]			6.94931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52857415	Eh
Final Single Point Energy	-1488.54628338
CPCM Dielectric	-0.02636432	Eh
Nuclear Repulsion	1615.26035022	Eh
Dispersion correction	-0.017709229	Eh

Report data

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