Propetamphos_CONF125_octanol

Title:	Propetamphos_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394891
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_CONF125_octanol
S	-1.951011	-0.679068	2.237485
P	-2.076936	-0.063910	0.417934
O	-1.152602	-0.896084	-0.647048
O	3.162212	0.652889	-0.428339
O	-3.477254	-0.269101	-0.329766
O	3.096426	-1.550619	-0.046613
N	-1.717539	1.515968	0.209621
C	4.595903	0.709078	-0.272109
C	-1.833797	2.255679	-1.042483
C	0.149653	-1.255533	-0.408666
C	4.956174	0.783170	1.199136
C	5.051104	1.931212	-1.040714
C	-3.139621	3.018080	-1.173451
C	1.088996	-0.303372	-0.469448
C	2.530029	-0.507648	-0.285525
C	0.282147	-2.711196	-0.160682
C	-4.097723	-1.554667	-0.395621
H	5.038446	-0.184903	-0.718163
H	-1.713982	1.560655	-1.873911
H	-0.990728	2.946192	-1.099484
H	-1.705799	2.071301	1.053689
H	6.039401	0.848410	1.307246
H	4.625893	-0.097588	1.749541
H	4.519127	1.667130	1.667096
H	4.781243	1.864600	-2.095429
H	6.136138	2.017677	-0.982388
H	4.620519	2.846509	-0.630685
H	-3.147146	3.595625	-2.098788
H	-3.997533	2.346455	-1.189882
H	-3.271676	3.717685	-0.346485
H	0.780651	0.711831	-0.684920
H	-0.238042	-2.967665	0.765855
H	1.312304	-3.036637	-0.085062
H	-0.205425	-3.267108	-0.964229
H	-5.134821	-1.392672	-0.679983
H	-3.616806	-2.185591	-1.143728
H	-4.072255	-2.058874	0.571914

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	1.924849
P2	N7	1.633577
P2	O5	1.600640
P2	O3	1.637405
O3	C10	1.371823
O4	C8	1.443272
O4	C15	1.329247
O5	C17	1.428985
O6	C15	1.210650
N7	C9	1.458922
N7	H21	1.010437
C8	C11	1.516525
C8	C12	1.513794
C8	H18	1.092708
C9	H20	1.091248
C9	C13	1.517756
C9	H19	1.090269
C10	C14	1.338906
C10	C16	1.482567
C11	H22	1.090562
C11	H24	1.091504
C11	H23	1.089847
C12	H27	1.091465
C12	H26	1.090035
C12	H25	1.090727
C13	H28	1.090809
C13	H29	1.089662
C13	H30	1.091219
C14	C15	1.467015
C14	H31	1.082655
C16	H34	1.091995
C16	H33	1.082984
C16	H32	1.093089
C17	H36	1.090418
C17	H35	1.087509
C17	H37	1.091328

Solvation input


CPCM Dielectric	-0.02428371Eh
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	-1488.53197348	Eh
Nuclear Repulsion	1600.98521463	Eh
Electronic Energy	-3089.51718812	Eh
One Electron Energy	-5227.46786505	Eh
Two Electron Energy	2137.95067693	Eh
Potential Energy	-2972.28317702	Eh
Kinetic Energy	1483.75120354	Eh
Virial Ratio	2.00322208
Dispersion correction	-0.016688840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.07927	-11.53058	-0.45130
y	10.12444	-8.65687	1.46757
z	-7.99667	6.45309	-1.54357
μ [Debye]			5.53392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53197348	Eh
Final Single Point Energy	-1488.54866232
CPCM Dielectric	-0.02428371	Eh
Nuclear Repulsion	1600.98521463	Eh
Dispersion correction	-0.016688840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License