Propetamphos_CONF55_water

Title:	Propetamphos_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394514
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_CONF55_water
S	-1.060699	2.486842	0.015362
P	-1.797474	0.722050	-0.181528
O	-1.025576	-0.254805	-1.250921
O	3.098860	-0.375732	0.869393
O	-1.719035	-0.258924	1.084444
O	3.133424	-1.496639	-1.066264
N	-3.347957	0.691903	-0.690795
C	4.490280	-0.664320	1.133511
C	-4.102030	-0.526397	-0.975182
C	0.264162	-0.686121	-1.277043
C	4.662815	-0.564514	2.633691
C	5.377304	0.310056	0.384039
C	-5.569325	-0.343379	-0.648783
C	1.136555	-0.398171	-0.296378
C	2.534100	-0.828122	-0.248923
C	0.490043	-1.472672	-2.517029
C	-2.279199	0.153799	2.334467
H	4.707003	-1.685916	0.813901
H	-3.692399	-1.340148	-0.377709
H	-3.983077	-0.811879	-2.022966
H	-3.671240	1.524388	-1.164844
H	5.694041	-0.798844	2.896421
H	4.018999	-1.270372	3.159079
H	4.445717	0.441295	2.996765
H	5.253618	0.235915	-0.695921
H	6.422344	0.096742	0.609756
H	5.173334	1.338389	0.686569
H	-5.715272	-0.127315	0.409637
H	-6.005726	0.472015	-1.227699
H	-6.121145	-1.251976	-0.889339
H	0.824508	0.203704	0.545446
H	-0.217170	-2.303031	-2.561144
H	1.494747	-1.867657	-2.586373
H	0.300511	-0.843431	-3.388875
H	-3.366788	0.204925	2.278742
H	-1.993582	-0.594033	3.069400
H	-1.886960	1.123845	2.642026

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	1.922523
P2	N7	1.632256
P2	O5	1.603480
P2	O3	1.641241
O3	C10	1.360198
O4	C15	1.332006
O4	C8	1.445369
O5	C17	1.430623
O6	C15	1.214146
N7	H21	1.011072
N7	C9	1.460738
C8	C11	1.513364
C8	H18	1.092144
C8	C12	1.515892
C9	H20	1.092475
C9	C13	1.514261
C9	H19	1.089478
C10	C16	1.485682
C10	C14	1.343759
C11	H24	1.091149
C11	H23	1.090306
C11	H22	1.089663
C12	H26	1.090211
C12	H25	1.089545
C12	H27	1.091145
C13	H28	1.090063
C13	H30	1.089918
C13	H29	1.091081
C14	H31	1.080877
C14	C15	1.462957
C16	H33	1.081782
C16	H34	1.091779
C16	H32	1.091601
C17	H37	1.090611
C17	H35	1.090215
C17	H36	1.086718

Solvation input


CPCM Dielectric	-0.03086358Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52409230	Eh
Nuclear Repulsion	1591.74943799	Eh
Electronic Energy	-3080.27353029	Eh
One Electron Energy	-5209.30185686	Eh
Two Electron Energy	2129.02832657	Eh
Potential Energy	-2972.27119341	Eh
Kinetic Energy	1483.74710112	Eh
Virial Ratio	2.00321955
Dispersion correction	-0.016003312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92583	-5.09879	-2.17297
y	-7.93577	7.06897	-0.86680
z	5.60432	-4.95784	0.64648
μ [Debye]			6.16933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5240923	Eh
Final Single Point Energy	-1488.54009561
CPCM Dielectric	-0.03086358	Eh
Nuclear Repulsion	1591.74943799	Eh
Dispersion correction	-0.016003312	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License