Propetamphos_CONF255_gas

Title:	Propetamphos_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395009
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_CONF255_gas
S	-2.362271	-1.744987	-1.344021
P	-2.023142	-0.211711	-0.247189
O	-1.019042	-0.401387	1.014596
O	3.388417	0.612486	0.203406
O	-1.276502	1.027348	-0.958162
O	3.138110	-1.580885	0.578003
N	-3.365466	0.412852	0.462165
C	4.806251	0.473831	0.031007
C	-3.423604	1.604766	1.292228
C	0.248222	-0.933501	0.893463
C	5.406393	1.828262	0.352887
C	5.122398	0.023732	-1.384170
C	-4.160165	2.751427	0.620296
C	1.247489	-0.099808	0.590146
C	2.663811	-0.478910	0.466689
C	0.287359	-2.388333	1.188103
C	-1.653486	1.406646	-2.273583
H	5.180747	-0.270065	0.739010
H	-2.407172	1.910335	1.539515
H	-3.898544	1.352154	2.243054
H	-4.200910	-0.142588	0.380925
H	5.177541	2.132998	1.373886
H	5.036336	2.598301	-0.325050
H	6.490671	1.786876	0.251611
H	6.202450	-0.036149	-1.521618
H	4.731037	0.732332	-2.115585
H	4.707940	-0.960515	-1.595401
H	-3.649611	3.058528	-0.291979
H	-5.180265	2.470021	0.357049
H	-4.215389	3.615496	1.282986
H	1.017389	0.943446	0.422958
H	-0.166966	-2.577587	2.162340
H	1.297149	-2.779656	1.180833
H	-0.311435	-2.922353	0.446811
H	-1.005739	2.230968	-2.561665
H	-1.524364	0.580475	-2.973565
H	-2.692687	1.740614	-2.312102

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	1.915459
P2	O5	1.611900
P2	O3	1.623667
P2	N7	1.641675
O3	C10	1.379774
O4	C8	1.434991
O4	C15	1.336232
O5	C17	1.419971
O6	C15	1.204865
N7	H21	1.006519
N7	C9	1.453631
C8	C12	1.518310
C8	C11	1.516001
C8	H18	1.093113
C9	C13	1.519489
C9	H19	1.089797
C9	H20	1.092452
C10	C14	1.336256
C10	C16	1.484884
C11	H24	1.089784
C11	H22	1.089806
C11	H23	1.090642
C12	H26	1.090984
C12	H27	1.088640
C12	H25	1.090408
C13	H30	1.090332
C13	H28	1.089597
C13	H29	1.090455
C14	C15	1.471369
C14	H31	1.081331
C16	H32	1.091497
C16	H33	1.082988
C16	H34	1.092358
C17	H37	1.092226
C17	H35	1.087232
C17	H36	1.090507

Total SCF energy

	Value	Units
Total Energy	-1488.51242304	Eh
Nuclear Repulsion	1593.82344504	Eh
Electronic Energy	-3082.33586807	Eh
One Electron Energy	-5212.80357628	Eh
Two Electron Energy	2130.46770821	Eh
Potential Energy	-2972.31401711	Eh
Kinetic Energy	1483.80159408	Eh
Virial Ratio	2.00317484
Dispersion correction	-0.016274738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61392	-11.16006	-0.54615
y	14.50943	-12.81623	1.69320
z	-0.26931	0.52096	0.25164
μ [Debye]			4.56714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51242304	Eh
Final Single Point Energy	-1488.52869777
Nuclear Repulsion	1593.82344504	Eh
Dispersion correction	-0.016274738	Eh

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