Propetamphos_CONF127_water

Title:	Propetamphos_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394677
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_CONF127_water
S	-2.526568	-0.126069	1.950273
P	-2.213524	-0.036728	0.052069
O	-0.640391	0.117057	-0.380684
O	3.876016	0.342975	-0.404652
O	-2.568141	-1.337719	-0.816256
O	3.240231	-1.650407	0.389402
N	-2.962678	1.194603	-0.721442
C	5.277614	0.006186	-0.299219
C	-3.259734	2.499627	-0.142633
C	0.454781	-0.618053	-0.026553
C	5.766335	0.243045	1.116249
C	5.996491	0.872795	-1.310196
C	-4.586606	3.026451	-0.647889
C	1.622612	0.011563	-0.239056
C	2.957367	-0.548038	-0.035050
C	0.230240	-1.995474	0.480518
C	-3.883319	-1.897882	-0.742235
H	5.411109	-1.044120	-0.567118
H	-2.460012	3.208226	-0.369965
H	-3.289046	2.390733	0.940635
H	-2.892467	1.187716	-1.733407
H	5.642117	1.287917	1.405160
H	6.828001	0.003030	1.178735
H	5.246117	-0.380953	1.842409
H	5.634087	0.692120	-2.322513
H	7.061092	0.640662	-1.294112
H	5.882492	1.933996	-1.083683
H	-4.586687	3.128789	-1.734221
H	-5.406381	2.364845	-0.367733
H	-4.784362	4.010792	-0.223308
H	1.586299	1.022291	-0.626042
H	-0.463043	-1.991634	1.322675
H	1.155305	-2.453190	0.806301
H	-0.204559	-2.620586	-0.301134
H	-4.625782	-1.212993	-1.151961
H	-3.870672	-2.808024	-1.336036
H	-4.148694	-2.145437	0.286169

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	1.925917
P2	O3	1.638802
P2	O5	1.603845
P2	N7	1.635765
O3	C10	1.365722
O4	C8	1.445344
O4	C15	1.332076
O5	C17	1.431417
O6	C15	1.214656
N7	H21	1.014421
N7	C9	1.458201
C8	H18	1.092123
C8	C11	1.516080
C8	C12	1.513232
C9	H20	1.089122
C9	C13	1.514403
C9	H19	1.092405
C10	C14	1.343653
C10	C16	1.484866
C11	H22	1.091172
C11	H24	1.089637
C11	H23	1.090251
C12	H26	1.089734
C12	H27	1.091078
C12	H25	1.090305
C13	H29	1.090065
C13	H28	1.091142
C13	H30	1.090093
C14	H31	1.082889
C14	C15	1.461623
C16	H34	1.091236
C16	H33	1.082305
C16	H32	1.090818
C17	H36	1.086793
C17	H35	1.090046
C17	H37	1.090560

Solvation input


CPCM Dielectric	-0.02943561Eh
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	-1488.52027667	Eh
Nuclear Repulsion	1556.73316718	Eh
Electronic Energy	-3045.25344385	Eh
One Electron Energy	-5139.11588118	Eh
Two Electron Energy	2093.86243733	Eh
Potential Energy	-2972.25545016	Eh
Kinetic Energy	1483.73517350	Eh
Virial Ratio	2.00322504
Dispersion correction	-0.015346428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93187	-10.04926	-1.11739
y	6.92668	-5.92946	0.99722
z	-5.57615	3.50528	-2.07087
μ [Debye]			6.49603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52027667	Eh
Final Single Point Energy	-1488.53562309
CPCM Dielectric	-0.02943561	Eh
Nuclear Repulsion	1556.73316718	Eh
Dispersion correction	-0.015346428	Eh

Report data

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