Propetamphos_CONF380_water

Title:	Propetamphos_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394553
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_CONF380_water
S	-1.834539	0.182028	2.346904
P	-2.119069	0.085091	0.444647
O	-1.042593	-0.849570	-0.363202
O	3.155648	-0.211411	0.081742
O	-3.449466	-0.659394	-0.052735
O	2.847041	1.488067	-1.336121
N	-2.123323	1.532180	-0.309335
C	4.578031	0.046659	0.186524
C	-2.355125	1.741299	-1.735207
C	0.317719	-0.781585	-0.145900
C	5.312070	-0.541750	-1.001286
C	5.017248	-0.571149	1.495306
C	-3.779216	2.148071	-2.057990
C	0.978328	0.231884	-0.721683
C	2.408679	0.555355	-0.691557
C	0.793977	-1.923623	0.671824
C	-3.721124	-2.012191	0.325021
H	4.734540	1.126661	0.225018
H	-2.088551	0.830785	-2.271560
H	-1.659966	2.509036	-2.077833
H	-2.262622	2.336632	0.285938
H	5.002504	-0.094656	-1.945031
H	5.162581	-1.620813	-1.061456
H	6.381085	-0.359262	-0.888133
H	6.079438	-0.379533	1.646079
H	4.869778	-1.652337	1.498095
H	4.479922	-0.143516	2.341940
H	-4.059714	3.054913	-1.520429
H	-3.877985	2.351552	-3.124955
H	-4.489587	1.363626	-1.797270
H	0.406553	0.929710	-1.319961
H	0.418314	-1.817957	1.692582
H	1.871926	-2.014974	0.703478
H	0.376729	-2.850265	0.274141
H	-4.758547	-2.210284	0.068296
H	-3.081045	-2.707847	-0.217549
H	-3.586512	-2.158271	1.397572

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	1.925860
P2	O3	1.638601
P2	O5	1.603622
P2	N7	1.631739
O3	C10	1.379236
O4	C15	1.320562
O4	C8	1.449397
O5	C17	1.430579
O6	C15	1.215556
N7	C9	1.459649
N7	H21	1.010395
C8	H18	1.091962
C8	C11	1.515233
C8	C12	1.512451
C9	H19	1.089850
C9	C13	1.515812
C9	H20	1.090898
C10	C16	1.483154
C10	C14	1.339795
C11	H24	1.090366
C11	H23	1.091029
C11	H22	1.089210
C12	H25	1.089815
C12	H26	1.091202
C12	H27	1.090128
C13	H29	1.090676
C13	H30	1.089934
C13	H28	1.090877
C14	C15	1.466781
C14	H31	1.082508
C16	H34	1.091290
C16	H33	1.082276
C16	H32	1.092811
C17	H35	1.086920
C17	H37	1.090791
C17	H36	1.089964

Solvation input


CPCM Dielectric	-0.03048522Eh
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	-1488.52083119	Eh
Nuclear Repulsion	1607.07946659	Eh
Electronic Energy	-3095.60029778	Eh
One Electron Energy	-5239.55545630	Eh
Two Electron Energy	2143.95515852	Eh
Potential Energy	-2972.25851479	Eh
Kinetic Energy	1483.73768361	Eh
Virial Ratio	2.00322372
Dispersion correction	-0.017286284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.60099	-11.89766	-0.29667
y	-3.96364	2.82541	-1.13823
z	-6.69485	6.00737	-0.68748
μ [Debye]			3.46301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52083119	Eh
Final Single Point Energy	-1488.53811747
CPCM Dielectric	-0.03048522	Eh
Nuclear Repulsion	1607.07946659	Eh
Dispersion correction	-0.017286284	Eh

Report data

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