Propetamphos_CONF71_gas

Title:	Propetamphos_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394935
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_CONF71_gas
S	-2.531082	-1.687080	-0.209979
P	-2.008659	0.148408	-0.385608
O	-0.940398	0.708597	0.705676
O	3.464902	0.103700	-0.440996
O	-1.224252	0.555757	-1.728423
O	2.961868	-1.061893	1.403704
N	-3.250782	1.234776	-0.300806
C	4.838261	-0.307931	-0.388893
C	-4.447917	0.993193	0.494858
C	0.220812	0.042783	1.039536
C	5.612713	0.585840	0.563197
C	5.359450	-0.229937	-1.810184
C	-4.242471	1.141137	1.993122
C	1.295039	0.243701	0.271032
C	2.630242	-0.325388	0.509666
C	0.075472	-0.769437	2.273569
C	-1.707054	0.092682	-2.982846
H	4.888852	-1.341548	-0.037309
H	-4.802184	-0.010395	0.261617
H	-5.214563	1.684542	0.141294
H	-2.981774	2.206644	-0.372640
H	5.237292	0.507021	1.582254
H	5.557614	1.629650	0.250299
H	6.663706	0.295307	0.575428
H	4.784709	-0.870053	-2.479278
H	6.397827	-0.559429	-1.843079
H	5.319368	0.790482	-2.193525
H	-3.540162	0.395069	2.364842
H	-3.855039	2.127964	2.249749
H	-5.184760	1.004036	2.524312
H	1.197874	0.886123	-0.593452
H	-0.642346	-1.572398	2.090565
H	-0.331839	-0.150341	3.075191
H	1.016281	-1.199856	2.594352
H	-1.819672	-0.992464	-2.985428
H	-2.667702	0.549404	-3.228815
H	-0.971716	0.380560	-3.730487

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	1.916452
P2	O5	1.607601
P2	O3	1.626620
P2	N7	1.652349
O3	C10	1.379558
O4	C8	1.434667
O4	C15	1.335864
O5	C17	1.421659
O6	C15	1.204873
N7	H21	1.010966
N7	C9	1.457592
C8	H18	1.092948
C8	C12	1.515846
C8	C11	1.518248
C9	H20	1.091200
C9	C13	1.519503
C9	H19	1.089539
C10	C14	1.336013
C10	C16	1.484474
C11	H24	1.090479
C11	H22	1.088867
C11	H23	1.091091
C12	H26	1.089896
C12	H25	1.089845
C12	H27	1.090785
C13	H29	1.090774
C13	H30	1.090352
C13	H28	1.089968
C14	H31	1.081425
C14	C15	1.470910
C16	H33	1.091687
C16	H34	1.083182
C16	H32	1.092474
C17	H37	1.087457
C17	H36	1.091760
C17	H35	1.090977

Total SCF energy

	Value	Units
Total Energy	-1488.51222292	Eh
Nuclear Repulsion	1595.35658827	Eh
Electronic Energy	-3083.86881118	Eh
One Electron Energy	-5215.94924780	Eh
Two Electron Energy	2132.08043661	Eh
Potential Energy	-2972.31689577	Eh
Kinetic Energy	1483.80467285	Eh
Virial Ratio	2.00317262
Dispersion correction	-0.016230281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.14189	-10.49073	-0.34884
y	5.57841	-4.21952	1.35889
z	0.58026	-1.27215	-0.69189
μ [Debye]			3.97608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51222292	Eh
Final Single Point Energy	-1488.5284532
Nuclear Repulsion	1595.35658827	Eh
Dispersion correction	-0.016230281	Eh

Report data

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