Propetamphos_CONF2_water

Title:	Propetamphos_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394633
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_CONF2_water
S	-1.605584	0.395428	1.917807
P	-2.020516	-0.026042	0.087520
O	-1.199723	-1.298071	-0.551803
O	3.040325	0.480993	-0.009637
O	-3.500714	-0.579386	-0.180432
O	3.120192	-1.720405	-0.426202
N	-1.781254	1.176583	-1.001200
C	4.472203	0.607376	0.145561
C	-1.983630	2.587146	-0.682180
C	0.143218	-1.524763	-0.563552
C	4.749625	0.971698	1.588928
C	4.947460	1.660858	-0.832201
C	-3.439986	3.001218	-0.601514
C	1.027005	-0.547404	-0.303889
C	2.481609	-0.701195	-0.264230
C	0.403007	-2.947805	-0.901242
C	-4.035980	-1.672226	0.573248
H	4.949304	-0.344418	-0.088280
H	-1.467990	3.161057	-1.451427
H	-1.473639	2.798563	0.257062
H	-1.978015	0.934084	-1.966389
H	4.392991	0.199202	2.271109
H	4.277880	1.917795	1.858802
H	5.823786	1.077897	1.740903
H	6.024997	1.791059	-0.732028
H	4.475057	2.626098	-0.643296
H	4.743678	1.370168	-1.863059
H	-3.955397	2.488997	0.212083
H	-3.517930	4.073780	-0.421244
H	-3.966426	2.779908	-1.530829
H	0.673625	0.452009	-0.093584
H	0.007088	-3.591732	-0.113094
H	1.456211	-3.162457	-1.026236
H	-0.120004	-3.209704	-1.822578
H	-5.104592	-1.697613	0.376329
H	-3.591657	-2.616930	0.259559
H	-3.873601	-1.533029	1.642499

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	1.923475
P2	O3	1.643318
P2	O5	1.602802
P2	N7	1.639776
O3	C10	1.361990
O4	C8	1.445799
O4	C15	1.332122
O5	C17	1.431378
O6	C15	1.213595
N7	H21	1.014451
N7	C9	1.460280
C8	C11	1.514266
C8	C12	1.513840
C8	H18	1.090054
C9	C13	1.516224
C9	H19	1.089495
C9	H20	1.089479
C10	C14	1.343032
C10	C16	1.485454
C11	H24	1.090044
C11	H23	1.091089
C11	H22	1.090554
C12	H25	1.089988
C12	H26	1.091118
C12	H27	1.090273
C13	H29	1.090395
C13	H28	1.090852
C13	H30	1.090754
C14	H31	1.080709
C14	C15	1.463249
C16	H32	1.092049
C16	H33	1.082099
C16	H34	1.091326
C17	H36	1.090087
C17	H37	1.090431
C17	H35	1.086901

Solvation input


CPCM Dielectric	-0.02989120Eh
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	-1488.52063675	Eh
Nuclear Repulsion	1602.78080402	Eh
Electronic Energy	-3091.30144077	Eh
One Electron Energy	-5231.35229312	Eh
Two Electron Energy	2140.05085235	Eh
Potential Energy	-2972.26566110	Eh
Kinetic Energy	1483.74502435	Eh
Virial Ratio	2.00321862
Dispersion correction	-0.016069107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31995	-10.35914	-1.03919
y	8.56072	-7.90721	0.65351
z	-3.49188	2.01490	-1.47699
μ [Debye]			4.88163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52063675	Eh
Final Single Point Energy	-1488.53670586
CPCM Dielectric	-0.0298912	Eh
Nuclear Repulsion	1602.78080402	Eh
Dispersion correction	-0.016069107	Eh

Report data

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