Propetamphos_CONF59_octanol

Title:	Propetamphos_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394734
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_CONF59_octanol
S	-1.150767	2.426644	-0.871345
P	-1.810253	0.692981	-0.368369
O	-1.076626	-0.588695	-1.080695
O	3.190094	0.040210	0.628505
O	-1.605502	0.235324	1.156530
O	3.091380	-1.738022	-0.724167
N	-3.391702	0.456454	-0.709032
C	4.585218	-0.185384	0.926398
C	-4.106566	-0.801211	-0.504017
C	0.210314	-1.020131	-1.023726
C	4.716983	-1.200929	2.044577
C	5.162518	1.163369	1.298794
C	-5.558946	-0.546280	-0.156532
C	1.150513	-0.382324	-0.307302
C	2.550582	-0.795691	-0.187290
C	0.347328	-2.245151	-1.855088
C	-2.040096	1.092918	2.214378
H	5.086791	-0.555217	0.029062
H	-3.626446	-1.348036	0.307436
H	-4.037599	-1.429218	-1.395977
H	-3.776238	1.060899	-1.423048
H	5.771274	-1.351083	2.280704
H	4.302933	-2.171422	1.770469
H	4.217276	-0.856296	2.951764
H	4.689534	1.573481	2.192889
H	5.052166	1.883506	0.487093
H	6.228729	1.059632	1.503167
H	-5.651349	0.035632	0.760878
H	-6.072412	-0.007263	-0.954621
H	-6.080338	-1.492820	-0.010929
H	0.896861	0.515051	0.240335
H	-0.355150	-3.006055	-1.508240
H	1.347063	-2.658660	-1.834611
H	0.085155	-2.016358	-2.890432
H	-1.703864	0.640781	3.144755
H	-1.600329	2.087410	2.123207
H	-3.127851	1.179319	2.231153

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	1.921847
P2	O5	1.605207
P2	N7	1.634924
P2	O3	1.639607
O3	C10	1.358528
O4	C8	1.444300
O4	C15	1.331626
O5	C17	1.429469
O6	C15	1.211894
N7	H21	1.011455
N7	C9	1.461090
C8	H18	1.092503
C8	C12	1.513634
C8	C11	1.516251
C9	C13	1.514973
C9	H19	1.089949
C9	H20	1.093042
C10	C16	1.486812
C10	C14	1.343144
C11	H22	1.090794
C11	H24	1.091544
C11	H23	1.090151
C12	H27	1.090567
C12	H25	1.091472
C12	H26	1.090703
C13	H28	1.090322
C13	H30	1.090407
C13	H29	1.091390
C14	H31	1.081447
C14	C15	1.464742
C16	H34	1.092254
C16	H33	1.082072
C16	H32	1.092133
C17	H36	1.091202
C17	H35	1.087695
C17	H37	1.091310

Solvation input


CPCM Dielectric	-0.02547788Eh
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	-1488.53286569	Eh
Nuclear Repulsion	1591.10434309	Eh
Electronic Energy	-3079.63720878	Eh
One Electron Energy	-5207.87784568	Eh
Two Electron Energy	2128.24063690	Eh
Potential Energy	-2972.26457764	Eh
Kinetic Energy	1483.73171196	Eh
Virial Ratio	2.00323586
Dispersion correction	-0.015967802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03467	-4.96293	-1.92826
y	-7.58441	6.94065	-0.64375
z	10.37825	-9.30760	1.07064
μ [Debye]			5.83999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53286569	Eh
Final Single Point Energy	-1488.54883349
CPCM Dielectric	-0.02547788	Eh
Nuclear Repulsion	1591.10434309	Eh
Dispersion correction	-0.015967802	Eh

Report data

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