Propetamphos_CONF411_gas

Title:	Propetamphos_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394966
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_CONF411_gas
S	-2.337841	-1.810181	-1.516118
P	-2.114519	-0.306520	-0.348013
O	-1.162615	-0.482527	0.955848
O	3.223092	0.712522	0.267933
O	-1.391164	0.974633	-0.996749
O	3.064841	-1.456379	0.801341
N	-3.534021	0.224713	0.311620
C	4.648202	0.622357	0.119943
C	-3.665750	1.084289	1.485428
C	0.132405	-0.956355	0.894022
C	5.187198	2.023187	0.333079
C	5.000177	0.071390	-1.250700
C	-3.033356	2.453520	1.314274
C	1.107038	-0.074808	0.652751
C	2.543234	-0.390369	0.593659
C	0.217655	-2.413286	1.166265
C	-1.812797	1.447472	-2.267414
H	5.045421	-0.043400	0.890505
H	-3.263020	0.599865	2.379862
H	-4.736516	1.208083	1.651436
H	-4.276348	-0.446735	0.193423
H	6.274342	2.017274	0.255561
H	4.924645	2.405465	1.319287
H	4.802575	2.715986	-0.416581
H	6.083620	0.040840	-1.370898
H	4.593577	0.703597	-2.041511
H	4.625354	-0.941622	-1.386867
H	-3.414688	2.953195	0.424216
H	-3.271271	3.073398	2.178563
H	-1.949079	2.401461	1.239701
H	0.837830	0.957555	0.476355
H	-0.342775	-2.956244	0.401985
H	-0.252661	-2.634798	2.126233
H	1.241159	-2.766865	1.182158
H	-1.140345	2.256251	-2.543144
H	-1.758492	0.658594	-3.018934
H	-2.834459	1.830500	-2.226671

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	1.917117
P2	O5	1.607935
P2	O3	1.623931
P2	N7	1.652970
O3	C10	1.380367
O4	C8	1.435608
O4	C15	1.335916
O5	C17	1.419838
O6	C15	1.204817
N7	C9	1.460838
N7	H21	1.007900
C8	C12	1.518589
C8	C11	1.516004
C8	H18	1.093060
C9	H20	1.090607
C9	C13	1.517896
C9	H19	1.094016
C10	C16	1.484598
C10	C14	1.336131
C11	H23	1.089806
C11	H24	1.090823
C11	H22	1.089920
C12	H26	1.091051
C12	H27	1.088681
C12	H25	1.090518
C13	H30	1.088085
C13	H29	1.089884
C13	H28	1.089629
C14	C15	1.471642
C14	H31	1.081370
C16	H33	1.091697
C16	H34	1.082973
C16	H32	1.092250
C17	H35	1.087356
C17	H37	1.091862
C17	H36	1.090899

Total SCF energy

	Value	Units
Total Energy	-1488.51091923	Eh
Nuclear Repulsion	1606.40939110	Eh
Electronic Energy	-3094.92031033	Eh
One Electron Energy	-5237.94416189	Eh
Two Electron Energy	2143.02385156	Eh
Potential Energy	-2972.30411829	Eh
Kinetic Energy	1483.79319906	Eh
Virial Ratio	2.00317950
Dispersion correction	-0.016678844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.16682	-12.71285	-0.54603
y	13.98596	-12.46726	1.51869
z	2.00022	-1.65343	0.34679
μ [Debye]			4.19577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51091923	Eh
Final Single Point Energy	-1488.52759807
Nuclear Repulsion	1606.4093911	Eh
Dispersion correction	-0.016678844	Eh

Report data

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