Propetamphos_CONF126_octanol

Title:	Propetamphos_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394890
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_CONF126_octanol
S	-2.440818	-0.223678	1.881806
P	-2.179002	-0.020927	-0.014396
O	-0.615547	0.136594	-0.474953
O	3.881345	0.447720	-0.051403
O	-2.583439	-1.255344	-0.956525
O	3.224061	-1.616157	0.505205
N	-2.928530	1.260765	-0.698540
C	5.275782	0.114142	0.115934
C	-3.243029	2.520422	-0.041595
C	0.469491	-0.606372	-0.109516
C	5.991151	1.418875	0.392125
C	5.799691	-0.578306	-1.127906
C	-4.612689	3.018630	-0.457282
C	1.628321	0.071733	-0.105936
C	2.956654	-0.488346	0.151655
C	0.247480	-2.050531	0.157443
C	-3.895592	-1.813532	-0.852777
H	5.383535	-0.546064	0.979810
H	-2.480837	3.270564	-0.268542
H	-3.215814	2.356666	1.035340
H	-2.935849	1.289485	-1.711856
H	5.893822	2.115773	-0.442343
H	7.053663	1.227949	0.543942
H	5.610374	1.901967	1.292809
H	6.857878	-0.809096	-0.998962
H	5.702375	0.062341	-2.006334
H	5.283449	-1.517276	-1.327393
H	-4.834015	3.968233	0.030919
H	-4.667924	3.181994	-1.535279
H	-5.390305	2.305462	-0.181384
H	1.596752	1.127142	-0.347812
H	1.173068	-2.554415	0.406630
H	-0.185145	-2.534757	-0.719462
H	-0.447372	-2.189963	0.987754
H	-4.066755	-2.235540	0.138458
H	-4.664413	-1.068437	-1.064208
H	-3.958619	-2.607162	-1.593594

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	1.924899
P2	N7	1.634803
P2	O3	1.637473
P2	O5	1.604669
O3	C10	1.364863
O4	C8	1.443513
O4	C15	1.331355
O5	C17	1.429714
O6	C15	1.211801
N7	H21	1.013749
N7	C9	1.455068
C8	C11	1.513394
C8	C12	1.516939
C8	H18	1.092595
C9	H20	1.089654
C9	C13	1.515578
C9	H19	1.093231
C10	C16	1.485312
C10	C14	1.342656
C11	H23	1.090153
C11	H24	1.090688
C11	H22	1.091548
C12	H26	1.091574
C12	H25	1.090711
C12	H27	1.089938
C13	H30	1.090603
C13	H29	1.091703
C13	H28	1.090445
C14	H31	1.083231
C14	C15	1.464415
C16	H33	1.091147
C16	H32	1.082916
C16	H34	1.091640
C17	H36	1.091309
C17	H37	1.087488
C17	H35	1.090841

Solvation input


CPCM Dielectric	-0.02466035Eh
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	-1488.52995206	Eh
Nuclear Repulsion	1559.37788904	Eh
Electronic Energy	-3047.90784111	Eh
One Electron Energy	-5144.37986910	Eh
Two Electron Energy	2096.47202799	Eh
Potential Energy	-2972.27076966	Eh
Kinetic Energy	1483.74081760	Eh
Virial Ratio	2.00322774
Dispersion correction	-0.015465692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.58866	-9.68862	-1.09996
y	6.36788	-5.33040	1.03748
z	-6.74474	4.78888	-1.95587
μ [Debye]			6.28379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52995206	Eh
Final Single Point Energy	-1488.54541776
CPCM Dielectric	-0.02466035	Eh
Nuclear Repulsion	1559.37788904	Eh
Dispersion correction	-0.015465692	Eh

Report data

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