Propetamphos_CONF567_gas

Title:	Propetamphos_CONF567_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394948
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_CONF567_gas
S	-2.018393	-0.921788	2.004655
P	-2.036711	-0.161665	0.248037
O	-0.999534	-0.830120	-0.826593
O	3.261461	0.723083	-0.070532
O	-3.373927	-0.330128	-0.624012
O	3.185297	-1.509652	0.077817
N	-1.731324	1.451425	0.201661
C	4.674464	0.735968	0.185158
C	-1.817074	2.294805	-0.980363
C	0.279976	-1.195594	-0.479770
C	4.987741	2.094121	0.780785
C	5.440417	0.473880	-1.099574
C	-3.151358	3.008071	-1.124694
C	1.209614	-0.237913	-0.406593
C	2.632523	-0.455096	-0.106501
C	0.410215	-2.658842	-0.266336
C	-3.955790	-1.615966	-0.795957
H	4.912317	-0.044541	0.912255
H	-1.622302	1.675733	-1.856562
H	-1.001854	3.020733	-0.938865
H	-1.770683	1.911561	1.097400
H	6.048685	2.156032	1.022930
H	4.425715	2.264472	1.698845
H	4.756327	2.899299	0.082192
H	5.217994	-0.512078	-1.504582
H	6.513151	0.517185	-0.908338
H	5.204632	1.224203	-1.855747
H	-3.150883	3.644309	-2.010041
H	-3.967704	2.294355	-1.217869
H	-3.354628	3.644561	-0.262328
H	0.909847	0.786191	-0.585607
H	-0.189080	-2.942290	0.602397
H	1.436878	-2.962896	-0.104102
H	0.006803	-3.194560	-1.127555
H	-4.067377	-2.127255	0.162068
H	-4.938734	-1.464533	-1.235771
H	-3.357285	-2.235983	-1.465274

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	1.914113
P2	N7	1.642398
P2	O5	1.605302
P2	O3	1.636276
O3	C10	1.375138
O4	C8	1.436009
O4	C15	1.336025
O5	C17	1.421798
O6	C15	1.204832
N7	C9	1.454587
N7	H21	1.007781
C8	C11	1.515749
C8	H18	1.092904
C8	C12	1.518522
C9	H20	1.092372
C9	H19	1.090372
C9	C13	1.519833
C10	C16	1.484456
C10	C14	1.336688
C11	H22	1.089986
C11	H23	1.089829
C11	H24	1.090824
C12	H26	1.090507
C12	H25	1.088860
C12	H27	1.091044
C13	H28	1.090247
C13	H29	1.088344
C13	H30	1.090923
C14	C15	1.470338
C14	H31	1.081987
C16	H34	1.091528
C16	H33	1.082962
C16	H32	1.092792
C17	H37	1.091153
C17	H36	1.087450
C17	H35	1.091641

Total SCF energy

	Value	Units
Total Energy	-1488.51356398	Eh
Nuclear Repulsion	1600.26024728	Eh
Electronic Energy	-3088.77381126	Eh
One Electron Energy	-5225.60750174	Eh
Two Electron Energy	2136.83369047	Eh
Potential Energy	-2972.31526672	Eh
Kinetic Energy	1483.80170274	Eh
Virial Ratio	2.00317553
Dispersion correction	-0.016624366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.77587	-12.10429	-0.32842
y	10.39539	-9.32034	1.07505
z	-8.60537	7.61159	-0.99378
μ [Debye]			3.81371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51356398	Eh
Final Single Point Energy	-1488.53018835
Nuclear Repulsion	1600.26024728	Eh
Dispersion correction	-0.016624366	Eh

Report data

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