Propetamphos_CONF98_gas

Title:	Propetamphos_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394908
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_CONF98_gas
S	-2.687715	-0.546685	1.605494
P	-2.186500	-0.148446	-0.201023
O	-0.607764	0.111135	-0.497432
O	3.897091	0.421036	-0.053223
O	-2.447296	-1.288680	-1.308655
O	3.225584	-1.646570	0.476819
N	-2.906034	1.188225	-0.834948
C	5.271860	0.077252	0.173953
C	-3.480734	2.282702	-0.066715
C	0.483268	-0.633406	-0.144353
C	5.997160	1.382428	0.435593
C	5.842670	-0.666396	-1.021228
C	-4.988739	2.361295	-0.220798
C	1.641377	0.041745	-0.159003
C	2.965890	-0.521428	0.127539
C	0.269511	-2.072701	0.161551
C	-3.731498	-1.896518	-1.365825
H	5.337565	-0.560246	1.059736
H	-3.010496	3.219466	-0.374477
H	-3.224829	2.135315	0.981648
H	-2.761924	1.366788	-1.817874
H	5.574032	1.909213	1.290585
H	5.952132	2.043327	-0.431081
H	7.047349	1.185242	0.650866
H	5.774764	-0.061555	-1.926760
H	5.328908	-1.610610	-1.192261
H	6.895725	-0.890993	-0.847613
H	-5.280883	2.498402	-1.262966
H	-5.455601	1.448180	0.147472
H	-5.389831	3.200506	0.348270
H	1.613187	1.092711	-0.415503
H	-0.392841	-2.185214	1.021589
H	1.210013	-2.562468	0.381449
H	-0.203772	-2.573925	-0.683425
H	-3.697141	-2.634660	-2.163412
H	-3.975902	-2.389756	-0.424012
H	-4.509059	-1.163453	-1.591886

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	1.916589
P2	N7	1.645077
P2	O3	1.627159
P2	O5	1.610899
O3	C10	1.367244
O4	C8	1.435196
O4	C15	1.337179
O5	C17	1.421939
O6	C15	1.206392
N7	C9	1.455452
N7	H21	1.009354
C8	C11	1.515916
C8	H18	1.093313
C8	C12	1.518978
C9	H20	1.089163
C9	H19	1.092414
C9	C13	1.517892
C10	C16	1.486889
C10	C14	1.340619
C11	H24	1.090010
C11	H22	1.089748
C11	H23	1.090843
C12	H25	1.091069
C12	H27	1.090647
C12	H26	1.088459
C13	H28	1.090991
C13	H30	1.090407
C13	H29	1.089661
C14	H31	1.082181
C14	C15	1.467517
C16	H34	1.090508
C16	H33	1.082945
C16	H32	1.091345
C17	H35	1.087281
C17	H37	1.092286
C17	H36	1.090884

Total SCF energy

	Value	Units
Total Energy	-1488.51115904	Eh
Nuclear Repulsion	1561.84009853	Eh
Electronic Energy	-3050.35125757	Eh
One Electron Energy	-5148.81253073	Eh
Two Electron Energy	2098.46127317	Eh
Potential Energy	-2972.30103087	Eh
Kinetic Energy	1483.78987183	Eh
Virial Ratio	2.00318191
Dispersion correction	-0.015625226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43828	-9.16474	-0.72646
y	5.67376	-4.87498	0.79878
z	-5.36622	4.07226	-1.29396
μ [Debye]			4.28361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51115904	Eh
Final Single Point Energy	-1488.52678426
Nuclear Repulsion	1561.84009853	Eh
Dispersion correction	-0.015625226	Eh

Report data

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