Propetamphos_CONF20_gas

Title:	Propetamphos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395028
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_CONF20_gas
S	-2.966637	-0.488429	1.694484
P	-2.346166	-0.163868	-0.087956
O	-0.764628	0.167009	-0.290322
O	3.750632	0.540189	-0.266402
O	-2.470818	-1.368529	-1.145716
O	3.150726	-1.387297	0.701613
N	-3.084825	1.104449	-0.848036
C	5.142459	0.276087	-0.038716
C	-3.562679	2.280845	-0.131746
C	0.354623	-0.508626	0.106315
C	5.835567	1.624649	-0.048682
C	5.687586	-0.660341	-1.103031
C	-2.464280	3.241787	0.292739
C	1.502551	0.130969	-0.160870
C	2.850498	-0.356327	0.151347
C	0.178579	-1.829554	0.765357
C	-3.702281	-2.074081	-1.243271
H	5.261116	-0.187680	0.944146
H	-4.116775	1.933163	0.739420
H	-4.283194	2.781900	-0.780184
H	-2.752567	1.293062	-1.784476
H	5.428516	2.287421	0.714616
H	5.735823	2.116406	-1.017344
H	6.899075	1.497040	0.153175
H	5.557417	-0.236491	-2.099943
H	5.200195	-1.633063	-1.070191
H	6.754768	-0.819994	-0.944752
H	-2.891049	4.121176	0.775660
H	-1.784868	2.769757	1.002281
H	-1.877364	3.583516	-0.560878
H	1.444227	1.096047	-0.647180
H	1.139351	-2.281202	0.980006
H	-0.395225	-2.503955	0.128413
H	-0.375947	-1.717066	1.697741
H	-3.555572	-2.864141	-1.975095
H	-3.980742	-2.514184	-0.285102
H	-4.507506	-1.419044	-1.579413

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	1.915050
P2	N7	1.652866
P2	O3	1.628402
P2	O5	1.607981
O3	C10	1.366209
O4	C8	1.434843
O4	C15	1.337347
O5	C17	1.422611
O6	C15	1.206577
N7	H21	1.011380
N7	C9	1.457849
C8	H18	1.093242
C8	C11	1.516284
C8	C12	1.518824
C9	C13	1.519894
C9	H20	1.091178
C9	H19	1.089420
C10	C16	1.486667
C10	C14	1.340973
C11	H22	1.089762
C11	H24	1.089991
C11	H23	1.090908
C12	H27	1.090605
C12	H25	1.091067
C12	H26	1.088493
C13	H28	1.090261
C13	H29	1.089891
C13	H30	1.090830
C14	H31	1.082254
C14	C15	1.466935
C16	H34	1.090639
C16	H32	1.083117
C16	H33	1.090764
C17	H35	1.086869
C17	H37	1.091078
C17	H36	1.090559

Total SCF energy

	Value	Units
Total Energy	-1488.51143840	Eh
Nuclear Repulsion	1574.33898659	Eh
Electronic Energy	-3062.85042499	Eh
One Electron Energy	-5173.76098903	Eh
Two Electron Energy	2110.91056404	Eh
Potential Energy	-2972.30664922	Eh
Kinetic Energy	1483.79521082	Eh
Virial Ratio	2.00317849
Dispersion correction	-0.015851707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15189	-14.64847	-0.49658
y	7.31542	-6.60015	0.71527
z	-5.32317	4.01671	-1.30646
μ [Debye]			3.99074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5114384	Eh
Final Single Point Energy	-1488.52729011
Nuclear Repulsion	1574.33898659	Eh
Dispersion correction	-0.015851707	Eh

Report data

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