Propetamphos_CONF127_octanol

Title:	Propetamphos_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394889
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_CONF127_octanol
S	-2.532542	-0.115206	1.949711
P	-2.202714	-0.026045	0.055306
O	-0.630692	0.121954	-0.373874
O	3.884797	0.330242	-0.406869
O	-2.563503	-1.322526	-0.817443
O	3.242659	-1.647036	0.419601
N	-2.938587	1.210646	-0.724131
C	5.284147	-0.004205	-0.293382
C	-3.271130	2.505364	-0.144189
C	0.461606	-0.615796	-0.025277
C	5.771841	0.255098	1.118928
C	6.002924	0.847330	-1.318039
C	-4.618160	2.990991	-0.639160
C	1.631507	0.009560	-0.236427
C	2.965331	-0.553462	-0.024074
C	0.235207	-1.995101	0.476554
C	-3.884649	-1.865214	-0.754243
H	5.419576	-1.059209	-0.543243
H	-2.493962	3.237373	-0.378408
H	-3.288627	2.396726	0.939580
H	-2.856665	1.208372	-1.734812
H	5.644712	1.303773	1.394185
H	6.834349	0.018392	1.188132
H	5.252315	-0.359821	1.853790
H	5.640025	0.650389	-2.327598
H	7.068737	0.618868	-1.300532
H	5.886593	1.912494	-1.110159
H	-4.629574	3.101877	-1.725009
H	-5.412817	2.298593	-0.359336
H	-4.848958	3.965189	-0.206582
H	1.599234	1.020676	-0.623597
H	-0.430787	-1.990629	1.341036
H	1.165771	-2.466289	0.767515
H	-0.232711	-2.608399	-0.295626
H	-4.621475	-1.158073	-1.138042
H	-3.888285	-2.757247	-1.376114
H	-4.149925	-2.141715	0.267219

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	1.924969
P2	O3	1.636262
P2	O5	1.603971
P2	N7	1.636593
O3	C10	1.363418
O4	C15	1.331496
O4	C8	1.443231
O5	C17	1.429661
O6	C15	1.212296
N7	H21	1.013998
N7	C9	1.457125
C8	H18	1.092614
C8	C11	1.516477
C8	C12	1.513828
C9	H20	1.089341
C9	C13	1.515031
C9	H19	1.093017
C10	C14	1.343251
C10	C16	1.485117
C11	H23	1.090753
C11	H22	1.091626
C11	H24	1.089979
C12	H26	1.090165
C12	H27	1.091477
C12	H25	1.090729
C13	H29	1.090503
C13	H28	1.091556
C13	H30	1.090621
C14	C15	1.463275
C14	H31	1.083189
C16	H34	1.091487
C16	H33	1.082878
C16	H32	1.091282
C17	H35	1.090992
C17	H36	1.087410
C17	H37	1.090967

Solvation input


CPCM Dielectric	-0.02436414Eh
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	-1488.52951658	Eh
Nuclear Repulsion	1557.00765633	Eh
Electronic Energy	-3045.53717291	Eh
One Electron Energy	-5139.57180744	Eh
Two Electron Energy	2094.03463453	Eh
Potential Energy	-2972.26971741	Eh
Kinetic Energy	1483.74020083	Eh
Virial Ratio	2.00322787
Dispersion correction	-0.015375238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.81395	-9.86551	-1.05156
y	6.84827	-5.91005	0.93821
z	-5.65437	3.65678	-1.99759
μ [Debye]			6.21385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52951658	Eh
Final Single Point Energy	-1488.54489182
CPCM Dielectric	-0.02436414	Eh
Nuclear Repulsion	1557.00765633	Eh
Dispersion correction	-0.015375238	Eh

Report data

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