Propetamphos_CONF381_octanol

Title:	Propetamphos_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394776
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_CONF381_octanol
S	-1.837287	0.205972	2.341751
P	-2.117549	0.087365	0.440453
O	-1.035442	-0.853816	-0.351064
O	3.163836	-0.212314	0.089859
O	-3.444106	-0.660177	-0.059124
O	2.847626	1.501326	-1.308440
N	-2.131114	1.527212	-0.327716
C	4.585737	0.040614	0.179884
C	-2.372004	1.736807	-1.750721
C	0.322232	-0.782176	-0.136224
C	5.304765	-0.565452	-1.008922
C	5.035531	-0.561006	1.493250
C	-3.796553	2.152246	-2.064148
C	0.981696	0.239260	-0.698608
C	2.413597	0.562594	-0.675288
C	0.804171	-1.930720	0.670212
C	-3.717994	-2.010640	0.319137
H	4.749222	1.120469	0.202148
H	-2.115824	0.823395	-2.288297
H	-1.673935	2.500466	-2.098639
H	-2.208448	2.340939	0.265223
H	4.988108	-0.124014	-1.953341
H	5.145517	-1.643990	-1.058985
H	6.377056	-0.391232	-0.911015
H	6.098714	-0.366850	1.636397
H	4.889191	-1.642431	1.513385
H	4.503100	-0.122828	2.338091
H	-4.509487	1.372382	-1.796486
H	-4.069306	3.062039	-1.526874
H	-3.903165	2.354433	-3.131088
H	0.408474	0.946529	-1.284299
H	0.428438	-1.836373	1.692379
H	1.882680	-2.015675	0.701555
H	0.392627	-2.856894	0.264809
H	-3.080445	-2.709731	-0.222966
H	-3.584816	-2.157776	1.392153
H	-4.756264	-2.207152	0.062379

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	1.925500
P2	O3	1.638071
P2	O5	1.602545
P2	N7	1.632001
O3	C10	1.376433
O4	C15	1.322419
O4	C8	1.447024
O5	C17	1.428932
O6	C15	1.212634
N7	C9	1.458390
N7	H21	1.009806
C8	H18	1.092387
C8	C11	1.515776
C8	C12	1.513007
C9	H19	1.090384
C9	C13	1.516630
C9	H20	1.091569
C10	C16	1.483832
C10	C14	1.339590
C11	H24	1.090755
C11	H23	1.091380
C11	H22	1.089526
C12	H25	1.090204
C12	H26	1.091467
C12	H27	1.090522
C13	H30	1.091149
C13	H28	1.090003
C13	H29	1.091229
C14	C15	1.468138
C14	H31	1.082519
C16	H34	1.091567
C16	H33	1.082304
C16	H32	1.093116
C17	H37	1.087449
C17	H36	1.091214
C17	H35	1.090446

Solvation input


CPCM Dielectric	-0.02532964Eh
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	-1488.52970552	Eh
Nuclear Repulsion	1606.31882888	Eh
Electronic Energy	-3094.84853441	Eh
One Electron Energy	-5237.96462982	Eh
Two Electron Energy	2143.11609542	Eh
Potential Energy	-2972.26676955	Eh
Kinetic Energy	1483.73706403	Eh
Virial Ratio	2.00323012
Dispersion correction	-0.017272125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.61700	-11.87911	-0.26211
y	-4.05542	2.97924	-1.07618
z	-6.79854	6.07095	-0.72759
μ [Debye]			3.36849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52970552	Eh
Final Single Point Energy	-1488.54697765
CPCM Dielectric	-0.02532964	Eh
Nuclear Repulsion	1606.31882888	Eh
Dispersion correction	-0.017272125	Eh

Report data

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