Propetamphos_CONF257_octanol

Title:	Propetamphos_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394820
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_CONF257_octanol
S	-2.349647	-1.883781	-1.192197
P	-2.059451	-0.264524	-0.192242
O	-1.027198	-0.385401	1.064838
O	3.324911	0.547246	-0.051083
O	-1.332154	0.936531	-0.975726
O	3.116065	-1.591070	0.574882
N	-3.399719	0.356703	0.497415
C	4.736640	0.402467	-0.316987
C	-3.484493	1.622047	1.216595
C	0.238240	-0.920042	0.963847
C	5.524946	0.518851	0.972490
C	5.088793	1.487545	-1.311991
C	-4.157576	2.718648	0.413410
C	1.221519	-0.116533	0.541947
C	2.628648	-0.500229	0.378833
C	0.289151	-2.331036	1.417933
C	-1.795129	1.291756	-2.279684
H	4.912668	-0.575299	-0.771944
H	-2.482460	1.935500	1.510269
H	-4.029148	1.445803	2.145480
H	-4.244404	-0.191190	0.431707
H	6.590696	0.430171	0.758309
H	5.268586	-0.265319	1.684527
H	5.359479	1.486565	1.449612
H	4.913048	2.483390	-0.901138
H	4.514349	1.386800	-2.233674
H	6.144933	1.416358	-1.572427
H	-3.581733	2.971658	-0.477591
H	-5.159548	2.423012	0.098629
H	-4.252804	3.622436	1.017235
H	0.979364	0.907557	0.291002
H	-0.277975	-2.958786	0.725960
H	-0.192629	-2.418846	2.393665
H	1.299230	-2.715422	1.489780
H	-1.362638	2.261094	-2.514049
H	-1.464155	0.562447	-3.018947
H	-2.882269	1.373092	-2.321396

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	1.925128
P2	O3	1.631076
P2	N7	1.630297
P2	O5	1.607900
O3	C10	1.377452
O4	C8	1.443830
O4	C15	1.329215
O5	C17	1.428579
O6	C15	1.210762
N7	H21	1.008958
N7	C9	1.457910
C8	H18	1.092702
C8	C12	1.513750
C8	C11	1.515824
C9	H19	1.090214
C9	H20	1.091118
C9	C13	1.516799
C10	C16	1.483135
C10	C14	1.338082
C11	H22	1.090670
C11	H24	1.091556
C11	H23	1.089789
C12	H27	1.090104
C12	H25	1.091510
C12	H26	1.090704
C13	H30	1.091103
C13	H28	1.090638
C13	H29	1.091071
C14	C15	1.467597
C14	H31	1.081838
C16	H33	1.091731
C16	H34	1.083132
C16	H32	1.092945
C17	H37	1.090976
C17	H36	1.089929
C17	H35	1.087010

Solvation input


CPCM Dielectric	-0.02459330Eh
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	-1488.53075480	Eh
Nuclear Repulsion	1593.50544015	Eh
Electronic Energy	-3082.03619496	Eh
One Electron Energy	-5212.69943474	Eh
Two Electron Energy	2130.66323979	Eh
Potential Energy	-2972.28379722	Eh
Kinetic Energy	1483.75304242	Eh
Virial Ratio	2.00322002
Dispersion correction	-0.016473570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59808	-11.49721	-0.89913
y	15.26233	-12.80738	2.45495
z	0.59775	-0.39990	0.19785
μ [Debye]			6.66434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5307548	Eh
Final Single Point Energy	-1488.54722837
CPCM Dielectric	-0.0245933	Eh
Nuclear Repulsion	1593.50544015	Eh
Dispersion correction	-0.016473570	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License