Propetamphos_CONF73_gas

Title:	Propetamphos_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394933
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_CONF73_gas
S	-2.387363	-1.644373	0.187914
P	-1.966523	0.130247	-0.397015
O	-0.925571	0.967553	0.533186
O	3.431535	-0.087618	-0.528129
O	-1.210540	0.280085	-1.807152
O	3.004025	-0.507680	1.628740
N	-3.263099	1.144138	-0.543967
C	4.787062	-0.543099	-0.397028
C	-4.418280	1.071325	0.340240
C	0.254302	0.434676	1.009538
C	5.660506	0.550011	0.192570
C	5.235028	-0.947804	-1.787219
C	-4.177105	1.634221	1.731304
C	1.303532	0.376996	0.183873
C	2.639675	-0.121013	0.547228
C	0.151549	0.037302	2.436114
C	-1.637149	-0.496803	-2.918795
H	4.806922	-1.415633	0.261267
H	-4.718414	0.025702	0.403798
H	-5.235821	1.600592	-0.151976
H	-3.044158	2.074678	-0.873953
H	5.346260	0.816947	1.199920
H	5.639461	1.445524	-0.430323
H	6.694292	0.207286	0.249287
H	6.254028	-1.333072	-1.750083
H	5.224060	-0.098682	-2.471967
H	4.597726	-1.729382	-2.200040
H	-5.092335	1.598674	2.322572
H	-3.417656	1.057609	2.259212
H	-3.844875	2.672420	1.691992
H	1.183012	0.719211	-0.834811
H	1.099345	-0.296453	2.839687
H	-0.581827	-0.767544	2.528251
H	-0.215119	0.878925	3.026761
H	-1.569337	-1.563155	-2.701302
H	-2.663954	-0.256598	-3.200978
H	-0.974601	-0.252852	-3.745739

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	1.915339
P2	O3	1.627862
P2	O5	1.607000
P2	N7	1.652477
O3	C10	1.379482
O4	C8	1.436003
O4	C15	1.335871
O5	C17	1.421724
O6	C15	1.204961
N7	H21	1.011301
N7	C9	1.456560
C8	H18	1.093189
C8	C12	1.515616
C8	C11	1.518361
C9	H20	1.091226
C9	C13	1.519894
C9	H19	1.089701
C10	C16	1.484447
C10	C14	1.336388
C11	H24	1.090592
C11	H23	1.091046
C11	H22	1.088467
C12	H25	1.090033
C12	H26	1.090875
C12	H27	1.089697
C13	H30	1.090770
C13	H29	1.089922
C13	H28	1.090187
C14	H31	1.081366
C14	C15	1.471502
C16	H34	1.091622
C16	H32	1.082858
C16	H33	1.092752
C17	H35	1.090417
C17	H36	1.091629
C17	H37	1.087345

Total SCF energy

	Value	Units
Total Energy	-1488.51246302	Eh
Nuclear Repulsion	1598.21626118	Eh
Electronic Energy	-3086.72872419	Eh
One Electron Energy	-5221.67734418	Eh
Two Electron Energy	2134.94861999	Eh
Potential Energy	-2972.31374087	Eh
Kinetic Energy	1483.80127785	Eh
Virial Ratio	2.00317508
Dispersion correction	-0.016343493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95176	-10.35990	-0.40813
y	4.54165	-3.48120	1.06045
z	-0.99784	-0.00880	-1.00664
μ [Debye]			3.85855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51246302	Eh
Final Single Point Energy	-1488.52880651
Nuclear Repulsion	1598.21626118	Eh
Dispersion correction	-0.016343493	Eh

Report data

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