Propetamphos_CONF545_gas

Title:	Propetamphos_CONF545_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394951
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_CONF545_gas
S	-1.289877	1.241547	1.929946
P	-1.989650	0.361232	0.380247
O	-1.046406	0.257795	-0.941192
O	3.331040	0.048039	0.467173
O	-2.317021	-1.210626	0.530689
O	2.817504	-1.714130	-0.814919
N	-3.363938	1.051785	-0.201752
C	4.677456	-0.412882	0.653643
C	-4.085283	0.630768	-1.391406
C	0.120953	-0.473790	-0.991610
C	5.164417	0.216789	1.943822
C	5.537455	-0.030751	-0.538109
C	-3.750695	1.441046	-2.634048
C	1.181575	-0.029010	-0.312294
C	2.499834	-0.682024	-0.278251
C	-0.001481	-1.658061	-1.880438
C	-3.012720	-1.659005	1.686653
H	4.669638	-1.501079	0.757835
H	-5.155652	0.691044	-1.179876
H	-3.873754	-0.425180	-1.562447
H	-3.547217	1.982519	0.137648
H	4.529346	-0.059326	2.785007
H	5.183269	1.304895	1.873031
H	6.176670	-0.122258	2.162660
H	6.564468	-0.358553	-0.373737
H	5.550322	1.050864	-0.680375
H	5.184465	-0.499893	-1.454897
H	-3.974237	2.499216	-2.490832
H	-2.696311	1.350929	-2.889804
H	-4.339137	1.093850	-3.483975
H	1.080889	0.876054	0.271630
H	-0.378991	-1.347474	-2.856644
H	-0.728198	-2.357682	-1.463096
H	0.944169	-2.170011	-2.009935
H	-2.465346	-1.408448	2.596028
H	-4.012020	-1.222519	1.743705
H	-3.101808	-2.739473	1.602797

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	1.914733
P2	O5	1.612620
P2	O3	1.626840
P2	N7	1.644462
O3	C10	1.378581
O4	C8	1.435289
O4	C15	1.333999
O5	C17	1.421722
O6	C15	1.205890
N7	C9	1.453572
N7	H21	1.007497
C8	H18	1.093202
C8	C11	1.515974
C8	C12	1.518517
C9	H19	1.092734
C9	C13	1.520743
C9	H20	1.090425
C10	C16	1.485767
C10	C14	1.335746
C11	H24	1.089724
C11	H23	1.090569
C11	H22	1.089563
C12	H26	1.091007
C12	H25	1.090517
C12	H27	1.088667
C13	H29	1.088695
C13	H28	1.090965
C13	H30	1.090498
C14	H31	1.081779
C14	C15	1.471527
C16	H32	1.091767
C16	H34	1.083105
C16	H33	1.091678
C17	H35	1.090578
C17	H36	1.091959
C17	H37	1.087373

Total SCF energy

	Value	Units
Total Energy	-1488.51283366	Eh
Nuclear Repulsion	1598.41847491	Eh
Electronic Energy	-3086.93130857	Eh
One Electron Energy	-5222.11923336	Eh
Two Electron Energy	2135.18792479	Eh
Potential Energy	-2972.31163233	Eh
Kinetic Energy	1483.79879867	Eh
Virial Ratio	2.00317700
Dispersion correction	-0.016378499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.08969	-8.23743	-1.14774
y	-2.81577	2.70825	-0.10751
z	-6.97755	6.50331	-0.47424
μ [Debye]			3.16836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51283366	Eh
Final Single Point Energy	-1488.52921216
Nuclear Repulsion	1598.41847491	Eh
Dispersion correction	-0.016378499	Eh

Report data

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