Propetamphos_CONF94_gas

Title:	Propetamphos_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394912
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_CONF94_gas
S	-2.537468	-1.004854	2.036930
P	-2.236088	-0.105338	0.374222
O	-0.705149	0.269916	-0.021851
O	3.819356	0.565816	0.045837
O	-2.639689	-0.882875	-0.977646
O	3.206364	-1.572561	-0.209417
N	-2.999278	1.350360	0.263099
C	5.212140	0.226887	-0.021218
C	-2.818833	2.292340	-0.832360
C	0.414299	-0.512911	-0.057491
C	5.952611	1.337505	0.697311
C	5.653413	0.082978	-1.467240
C	-4.098193	3.058790	-1.112953
C	1.566889	0.167951	0.011466
C	2.913240	-0.411169	-0.065392
C	0.225401	-1.980820	-0.198260
C	-3.934851	-1.460992	-1.071559
H	5.375066	-0.719129	0.501667
H	-2.527227	1.732942	-1.721228
H	-1.999071	2.984918	-0.619695
H	-3.273855	1.746307	1.149166
H	5.800943	2.299524	0.205961
H	7.022539	1.128622	0.699332
H	5.628191	1.427560	1.733770
H	5.134986	-0.733993	-1.966293
H	6.722323	-0.129732	-1.509322
H	5.474317	1.004006	-2.024055
H	-4.907383	2.381693	-1.384867
H	-4.419596	3.635128	-0.243872
H	-3.949468	3.760881	-1.933144
H	1.513875	1.242950	0.123893
H	-0.353974	-2.371662	0.640196
H	1.181072	-2.489596	-0.229751
H	-0.325951	-2.207833	-1.111396
H	-4.714935	-0.698807	-1.011539
H	-3.992389	-1.952604	-2.039965
H	-4.096626	-2.195588	-0.280849

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	1.914303
P2	N7	1.647381
P2	O3	1.625258
P2	O5	1.610902
O3	C10	1.366474
O4	C8	1.434997
O4	C15	1.337130
O5	C17	1.421437
O6	C15	1.206439
N7	C9	1.455994
N7	H21	1.008604
C8	C11	1.515933
C8	H18	1.093115
C8	C12	1.518687
C9	H20	1.094029
C9	H19	1.089975
C9	C13	1.517544
C10	C14	1.340445
C10	C16	1.486693
C11	H22	1.090829
C11	H23	1.090129
C11	H24	1.089773
C12	H26	1.090681
C12	H25	1.088697
C12	H27	1.091060
C13	H30	1.089846
C13	H28	1.089581
C13	H29	1.091223
C14	H31	1.082161
C14	C15	1.467634
C16	H34	1.090569
C16	H33	1.083121
C16	H32	1.091532
C17	H37	1.091341
C17	H35	1.092273
C17	H36	1.087568

Total SCF energy

	Value	Units
Total Energy	-1488.51305644	Eh
Nuclear Repulsion	1564.69812990	Eh
Electronic Energy	-3053.21118634	Eh
One Electron Energy	-5154.38927499	Eh
Two Electron Energy	2101.17808865	Eh
Potential Energy	-2972.30210739	Eh
Kinetic Energy	1483.78905095	Eh
Virial Ratio	2.00318374
Dispersion correction	-0.015828388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26811	-10.99854	-0.73043
y	9.27457	-8.07516	1.19941
z	-10.83905	9.83177	-1.00728
μ [Debye]			4.39278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51305644	Eh
Final Single Point Energy	-1488.52888483
Nuclear Repulsion	1564.6981299	Eh
Dispersion correction	-0.015828388	Eh

Report data

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