Propetamphos_CONF14_gas

Title:	Propetamphos_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395060
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_CONF14_gas
S	-1.482882	0.169573	2.368337
P	-2.016454	0.088683	0.535307
O	-1.284852	-1.058886	-0.382492
O	3.039874	0.583855	0.011537
O	-3.524888	-0.361521	0.225520
O	2.997266	-1.441485	-0.939787
N	-1.828892	1.483756	-0.309446
C	4.473676	0.620866	-0.020020
C	-2.179432	1.691275	-1.706047
C	0.045276	-1.258338	-0.591714
C	5.041481	-0.127800	1.173285
C	4.861851	2.086402	-0.018267
C	-3.535359	2.348896	-1.902267
C	0.969658	-0.350206	-0.250625
C	2.416608	-0.505515	-0.448024
C	0.253997	-2.583612	-1.237216
C	-4.050642	-1.565669	0.767418
H	4.824216	0.150722	-0.942434
H	-2.153160	0.726701	-2.212739
H	-1.393379	2.292886	-2.167448
H	-1.704264	2.307662	0.257316
H	6.130408	-0.068665	1.166009
H	4.768855	-1.181729	1.152841
H	4.687747	0.305686	2.109772
H	4.517378	2.587288	0.887360
H	4.445619	2.609734	-0.878946
H	5.946710	2.182212	-0.061851
H	-4.331255	1.735065	-1.484094
H	-3.574765	3.327973	-1.422858
H	-3.737951	2.495276	-2.963687
H	0.670249	0.573029	0.224352
H	-0.096658	-3.373925	-0.570519
H	1.295128	-2.761303	-1.474364
H	-0.338416	-2.649335	-2.151589
H	-5.130839	-1.523357	0.649040
H	-3.667037	-2.436617	0.234169
H	-3.810844	-1.658537	1.828180

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	1.910822
P2	O3	1.641497
P2	O5	1.604377
P2	N7	1.641650
O3	C10	1.361174
O4	C8	1.434627
O4	C15	1.336557
O5	C17	1.421282
O6	C15	1.206248
N7	H21	1.007756
N7	C9	1.454798
C8	H18	1.093051
C8	C12	1.516073
C8	C11	1.518842
C9	H19	1.089876
C9	H20	1.092111
C9	C13	1.519706
C10	C16	1.488821
C10	C14	1.339973
C11	H22	1.090556
C11	H23	1.088811
C11	H24	1.090892
C12	H27	1.089953
C12	H26	1.089905
C12	H25	1.090738
C13	H28	1.088626
C13	H30	1.090451
C13	H29	1.090861
C14	C15	1.468588
C14	H31	1.080561
C16	H32	1.091805
C16	H33	1.082482
C16	H34	1.091490
C17	H37	1.091487
C17	H35	1.087488
C17	H36	1.090898

Total SCF energy

	Value	Units
Total Energy	-1488.51386003	Eh
Nuclear Repulsion	1604.80561320	Eh
Electronic Energy	-3093.31947323	Eh
One Electron Energy	-5234.71326643	Eh
Two Electron Energy	2141.39379320	Eh
Potential Energy	-2972.31230384	Eh
Kinetic Energy	1483.79844381	Eh
Virial Ratio	2.00317794
Dispersion correction	-0.016409690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31369	-10.02687	-0.71319
y	5.02417	-4.46782	0.55634
z	-8.67148	7.75245	-0.91902
μ [Debye]			3.27760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51386003	Eh
Final Single Point Energy	-1488.53026972
Nuclear Repulsion	1604.8056132	Eh
Dispersion correction	-0.016409690	Eh

Report data

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