Propetamphos_CONF250_gas

Title:	Propetamphos_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395014
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_CONF250_gas
S	-2.561226	-1.992864	-0.874250
P	-2.107644	-0.278101	-0.149786
O	-0.974414	-0.219311	1.010051
O	3.387722	0.559529	-0.193052
O	-1.448296	0.781313	-1.169948
O	3.139465	-1.524245	0.588925
N	-3.368084	0.497371	0.561313
C	4.800573	0.376687	-0.369456
C	-3.334093	1.829760	1.140029
C	0.274740	-0.792293	0.907823
C	5.528235	0.568901	0.949660
C	5.232600	1.386297	-1.414786
C	-4.051668	2.864657	0.289625
C	1.259682	-0.043267	0.403135
C	2.667908	-0.454803	0.295323
C	0.320392	-2.169772	1.461521
C	-1.963185	0.891627	-2.488807
H	4.985251	-0.635123	-0.739887
H	-2.294702	2.123870	1.285377
H	-3.772717	1.787995	2.139364
H	-4.213597	-0.039445	0.659774
H	6.602310	0.453226	0.800403
H	5.218610	-0.164773	1.691801
H	5.352217	1.568388	1.350253
H	5.063973	2.408821	-1.074440
H	4.695100	1.244459	-2.352143
H	6.297102	1.274111	-1.620135
H	-5.098506	2.599736	0.137243
H	-4.023098	3.843309	0.769418
H	-3.580929	2.956904	-0.688880
H	1.024356	0.954839	0.059314
H	1.325964	-2.571764	1.476145
H	-0.318179	-2.821809	0.861320
H	-0.085557	-2.170891	2.474621
H	-1.362643	1.640808	-3.000625
H	-1.890801	-0.058303	-3.019938
H	-3.007560	1.214395	-2.486680

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	1.915985
P2	O3	1.622618
P2	N7	1.641867
P2	O5	1.611778
O3	C10	1.378095
O4	C8	1.435513
O4	C15	1.336230
O5	C17	1.420095
O6	C15	1.205103
N7	H21	1.006359
N7	C9	1.453041
C8	H18	1.093199
C8	C12	1.516138
C8	C11	1.518718
C9	H19	1.089936
C9	H20	1.092156
C9	C13	1.519576
C10	C16	1.485299
C10	C14	1.336361
C11	H22	1.090548
C11	H24	1.091069
C11	H23	1.088540
C12	H27	1.089917
C12	H25	1.090791
C12	H26	1.089799
C13	H29	1.090311
C13	H30	1.089760
C13	H28	1.090538
C14	C15	1.471083
C14	H31	1.081576
C16	H34	1.091406
C16	H32	1.083045
C16	H33	1.092322
C17	H37	1.093116
C17	H36	1.090737
C17	H35	1.088063

Total SCF energy

	Value	Units
Total Energy	-1488.51229151	Eh
Nuclear Repulsion	1589.40891575	Eh
Electronic Energy	-3077.92120725	Eh
One Electron Energy	-5203.96413505	Eh
Two Electron Energy	2126.04292780	Eh
Potential Energy	-2972.30655649	Eh
Kinetic Energy	1483.79426499	Eh
Virial Ratio	2.00317970
Dispersion correction	-0.016249267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.53845	-12.03663	-0.49818
y	15.11892	-13.39922	1.71970
z	-0.50999	0.51995	0.00996
μ [Debye]			4.55091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51229151	Eh
Final Single Point Energy	-1488.52854077
Nuclear Repulsion	1589.40891575	Eh
Dispersion correction	-0.016249267	Eh

Report data

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