Propetamphos_CONF355_octanol

Title:	Propetamphos_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394784
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_CONF355_octanol
S	-1.952105	-0.874953	2.273636
P	-2.160000	-0.426015	0.416776
O	-0.959066	-0.932132	-0.585320
O	3.143378	-0.114705	-0.158665
O	-3.260668	-1.240388	-0.413894
O	2.592040	1.548254	1.232429
N	-2.427002	1.164382	0.144056
C	4.552404	0.197034	-0.080082
C	-2.574626	1.795573	-1.162696
C	0.367505	-0.659538	-0.521639
C	4.893694	1.311830	-1.049826
C	5.284805	-1.089096	-0.396618
C	-1.343331	2.570699	-1.594270
C	0.872214	0.240165	0.341244
C	2.271548	0.625690	0.511872
C	1.106105	-1.479989	-1.529613
C	-4.616893	-1.225035	0.033501
H	4.790902	0.506364	0.939969
H	-3.439814	2.459749	-1.121165
H	-2.815576	1.028319	-1.898706
H	-2.279303	1.786638	0.926202
H	4.651727	1.029263	-2.076043
H	5.963148	1.521445	-1.005223
H	4.369226	2.237721	-0.813737
H	5.068727	-1.437636	-1.408250
H	5.024084	-1.881926	0.305496
H	6.359987	-0.924357	-0.323716
H	-1.534763	3.083921	-2.537630
H	-1.073583	3.327001	-0.855345
H	-0.484199	1.915666	-1.737319
H	0.213560	0.786078	1.002548
H	1.776284	-0.872155	-2.132998
H	0.403667	-1.976558	-2.195988
H	1.706738	-2.249259	-1.043018
H	-5.157052	-1.944249	-0.577274
H	-4.694694	-1.522143	1.080695
H	-5.066539	-0.239308	-0.094437

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	1.921639
P2	O5	1.601464
P2	O3	1.643957
P2	N7	1.635552
O3	C10	1.355785
O4	C8	1.445237
O4	C15	1.325855
O5	C17	1.428196
O6	C15	1.213689
N7	H21	1.010332
N7	C9	1.458697
C8	C11	1.516460
C8	H18	1.092278
C8	C12	1.513518
C9	H20	1.090159
C9	H19	1.091515
C9	C13	1.517618
C10	C16	1.494885
C10	C14	1.344903
C11	H23	1.090715
C11	H24	1.089990
C11	H22	1.091565
C12	H27	1.090170
C12	H26	1.090651
C12	H25	1.091590
C13	H30	1.089789
C13	H28	1.090858
C13	H29	1.091223
C14	C15	1.461465
C14	H31	1.081281
C16	H34	1.090555
C16	H32	1.087509
C16	H33	1.088143
C17	H36	1.091303
C17	H37	1.090966
C17	H35	1.087238

Solvation input


CPCM Dielectric	-0.02918072Eh
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	-1488.52908119	Eh
Nuclear Repulsion	1618.91702282	Eh
Electronic Energy	-3107.44610400	Eh
One Electron Energy	-5263.07747909	Eh
Two Electron Energy	2155.63137509	Eh
Potential Energy	-2972.27228807	Eh
Kinetic Energy	1483.74320688	Eh
Virial Ratio	2.00322554
Dispersion correction	-0.017992420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63704	-15.34955	-0.71251
y	6.79128	-6.35949	0.43179
z	-15.54177	13.05487	-2.48690
μ [Debye]			6.66649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52908119	Eh
Final Single Point Energy	-1488.54707361
CPCM Dielectric	-0.02918072	Eh
Nuclear Repulsion	1618.91702282	Eh
Dispersion correction	-0.017992420	Eh

Report data

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