Propetamphos_CONF214_gas

Title:	Propetamphos_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395025
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_CONF214_gas
S	-2.771836	-0.463207	1.727381
P	-2.229952	-0.475970	-0.112636
O	-1.023490	-1.490275	-0.525855
O	3.093271	0.517881	-0.720246
O	-3.246165	-1.096487	-1.187159
O	3.054088	-1.029651	0.898810
N	-1.843174	1.024481	-0.688268
C	4.450956	0.876830	-0.417305
C	-1.629650	2.214825	0.123297
C	0.214413	-1.444254	0.068472
C	4.497285	1.825222	0.767376
C	5.014812	1.503835	-1.677025
C	-0.230781	2.344381	0.700519
C	1.128578	-0.633803	-0.477538
C	2.505992	-0.442182	0.001514
C	0.349680	-2.369073	1.222284
C	-4.600943	-0.673639	-1.163691
H	5.012658	-0.029628	-0.176757
H	-2.362321	2.203937	0.929345
H	-1.866577	3.077365	-0.502378
H	-1.504821	1.074423	-1.638409
H	4.116644	1.357663	1.673685
H	3.916603	2.727367	0.568036
H	5.527415	2.127240	0.959335
H	6.058436	1.776087	-1.519691
H	4.471440	2.409982	-1.948472
H	4.973499	0.814098	-2.519749
H	-0.139333	3.276469	1.259429
H	-0.018195	1.521919	1.382971
H	0.534652	2.343975	-0.076506
H	0.844918	-0.048246	-1.341579
H	1.357927	-2.384302	1.617769
H	0.069702	-3.377377	0.911886
H	-0.346522	-2.075320	2.010464
H	-4.691200	0.394911	-1.370853
H	-5.116399	-1.230325	-1.942488
H	-5.064913	-0.887396	-0.199697

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	1.918193
P2	O5	1.603848
P2	O3	1.629452
P2	N7	1.652968
O3	C10	1.373953
O4	C8	1.436637
O4	C15	1.336995
O5	C17	1.419428
O6	C15	1.204437
N7	C9	1.456417
N7	H21	1.009824
C8	C12	1.515903
C8	C11	1.518243
C8	H18	1.093178
C9	C13	1.518817
C9	H20	1.091595
C9	H19	1.089329
C10	C16	1.484880
C10	C14	1.338154
C11	H23	1.091235
C11	H24	1.090519
C11	H22	1.088529
C12	H25	1.089966
C12	H26	1.090889
C12	H27	1.089783
C13	H28	1.090656
C13	H29	1.089668
C13	H30	1.090713
C14	H31	1.081622
C14	C15	1.470877
C16	H32	1.083145
C16	H34	1.091886
C16	H33	1.091518
C17	H35	1.092182
C17	H37	1.090983
C17	H36	1.087253

Total SCF energy

	Value	Units
Total Energy	-1488.50977097	Eh
Nuclear Repulsion	1625.32983807	Eh
Electronic Energy	-3113.83960904	Eh
One Electron Energy	-5275.59232502	Eh
Two Electron Energy	2161.75271598	Eh
Potential Energy	-2972.30257850	Eh
Kinetic Energy	1483.79280753	Eh
Virial Ratio	2.00317899
Dispersion correction	-0.018025734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.71554	-16.68378	0.03176
y	15.24999	-14.01662	1.23337
z	-2.13240	0.88129	-1.25111
μ [Debye]			4.46626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50977097	Eh
Final Single Point Energy	-1488.52779671
Nuclear Repulsion	1625.32983807	Eh
Dispersion correction	-0.018025734	Eh

Report data

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