Propetamphos_CONF243_gas

Title:	Propetamphos_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395017
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_CONF243_gas
S	-2.031853	-1.605507	-1.533910
P	-1.991049	-0.143460	-0.298680
O	-1.051959	-0.325757	1.015853
O	3.360305	0.543830	0.012529
O	-1.388082	1.252384	-0.828706
O	3.089430	-1.574635	0.683596
N	-3.466036	0.249839	0.323242
C	4.767095	0.348005	-0.196424
C	-3.692788	1.242664	1.363432
C	0.217271	-0.863825	0.945550
C	5.518977	0.433559	1.119722
C	5.202658	1.418412	-1.177541
C	-5.030210	1.934796	1.173564
C	1.220150	-0.073784	0.550617
C	2.628414	-0.487640	0.442315
C	0.244979	-2.284559	1.374630
C	-1.818277	1.756130	-2.085934
H	4.925641	-0.639054	-0.638605
H	-2.890173	1.978507	1.315797
H	-3.638120	0.787669	2.356836
H	-4.150642	-0.487976	0.259905
H	6.588997	0.319625	0.942245
H	5.214576	-0.350990	1.809619
H	5.361413	1.401450	1.597833
H	5.049775	2.418213	-0.769241
H	4.655412	1.344704	-2.116940
H	6.263918	1.307526	-1.400144
H	-5.072537	2.445140	0.211998
H	-5.857934	1.224883	1.213448
H	-5.195042	2.671500	1.959577
H	0.999794	0.949922	0.280454
H	-0.244439	-2.385619	2.344847
H	1.252521	-2.676630	1.436535
H	-0.327220	-2.881217	0.659877
H	-1.265223	2.675516	-2.263956
H	-1.608628	1.045939	-2.886824
H	-2.887512	1.978186	-2.079757

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	1.914429
P2	N7	1.648350
P2	O3	1.625767
P2	O5	1.610241
O3	C10	1.380364
O4	C8	1.435642
O4	C15	1.335781
O5	C17	1.421074
O6	C15	1.205118
N7	C9	1.455717
N7	H21	1.008498
C8	C12	1.515941
C8	C11	1.518185
C8	H18	1.093136
C9	C13	1.517825
C9	H19	1.089920
C9	H20	1.094011
C10	C16	1.484373
C10	C14	1.336377
C11	H24	1.090976
C11	H22	1.090606
C11	H23	1.088180
C12	H27	1.090009
C12	H25	1.090726
C12	H26	1.089670
C13	H28	1.089427
C13	H30	1.089825
C13	H29	1.091189
C14	C15	1.471806
C14	H31	1.081443
C16	H32	1.091359
C16	H33	1.082909
C16	H34	1.092833
C17	H37	1.092067
C17	H35	1.087580
C17	H36	1.090756

Total SCF energy

	Value	Units
Total Energy	-1488.51325013	Eh
Nuclear Repulsion	1588.57225830	Eh
Electronic Energy	-3077.08550843	Eh
One Electron Energy	-5202.32705788	Eh
Two Electron Energy	2125.24154945	Eh
Potential Energy	-2972.30809649	Eh
Kinetic Energy	1483.79484636	Eh
Virial Ratio	2.00317996
Dispersion correction	-0.015966777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.14926	-8.88891	-0.73966
y	12.47291	-10.97613	1.49678
z	3.87424	-3.50290	0.37134
μ [Debye]			4.34740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51325013	Eh
Final Single Point Energy	-1488.5292169
Nuclear Repulsion	1588.5722583	Eh
Dispersion correction	-0.015966777	Eh

Report data

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