Fenamiphos_CONF547_gas

Title:	Fenamiphos_CONF547_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383686
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF547_gas
S	-4.836259	-0.471088	-0.098903
P	2.001465	0.462714	0.617007
O	0.877046	1.025111	-0.420953
O	3.273419	1.167513	-0.048464
O	1.745286	0.740473	2.040974
N	2.156679	-1.131927	0.270015
C	2.440241	-1.721447	-1.031489
C	1.530941	-2.920864	-1.263574
C	3.912507	-2.089664	-1.169613
C	-0.439499	0.647015	-0.325297
C	-2.531226	0.548971	0.874096
C	-1.190253	0.898339	0.814379
C	3.502137	2.569991	0.130516
C	-1.026262	0.043409	-1.421086
C	-3.128054	-0.060963	-0.240031
C	-2.367385	-0.304621	-1.376693
C	-3.324749	0.822936	2.115628
C	4.318006	2.846719	1.373448
C	-5.222328	-1.180653	-1.705430
H	2.203060	-0.964448	-1.782762
H	2.262016	-1.737636	1.069397
H	1.729470	-3.709936	-0.534529
H	0.482352	-2.637933	-1.176511
H	1.692981	-3.345872	-2.254576
H	4.195008	-2.846509	-0.434544
H	4.546634	-1.217528	-1.018054
H	4.123281	-2.497951	-2.158858
H	-0.725616	1.372127	1.668949
H	4.032535	2.898177	-0.763775
H	2.556107	3.117399	0.161120
H	-0.443898	-0.144932	-2.313704
H	-2.804410	-0.770020	-2.248593
H	-2.712612	1.308867	2.873102
H	-4.179596	1.470921	1.910271
H	-3.719438	-0.098420	2.548991
H	5.270167	2.317428	1.345388
H	4.530201	3.914258	1.443128
H	3.780914	2.547187	2.271543
H	-5.073005	-0.466543	-2.513924
H	-6.278383	-1.441552	-1.671548
H	-4.652869	-2.087938	-1.901020

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	C15	1.762409
S1	C19	1.798183
P2	O4	1.599206
P2	O5	1.473248
P2	N6	1.639321
P2	O3	1.630328
O3	C10	1.373098
O4	C13	1.432233
N6	H21	1.008460
N6	C7	1.456658
C7	C8	1.522922
C7	C9	1.523886
C7	H20	1.092572
C8	H24	1.090401
C8	H22	1.092499
C8	H23	1.089573
C9	H26	1.088902
C9	H27	1.090747
C9	H25	1.092221
C10	C12	1.387680
C10	C14	1.381805
C11	C15	1.403390
C11	C17	1.498712
C11	C12	1.387023
C12	H28	1.081967
C13	H29	1.090314
C13	H30	1.093419
C13	C18	1.512316
C14	C16	1.386256
C14	H31	1.082306
C15	C16	1.389240
C16	H32	1.080646
C17	H33	1.088397
C17	H34	1.092163
C17	H35	1.092007
C18	H36	1.089746
C18	H37	1.090652
C18	H38	1.088468
C19	H40	1.088333
C19	H41	1.088901
C19	H39	1.088996

Total SCF energy

	Value	Units
Total Energy	-1528.83204155	Eh
Nuclear Repulsion	1827.71012566	Eh
Electronic Energy	-3356.54216721	Eh
One Electron Energy	-5730.98048062	Eh
Two Electron Energy	2374.43831341	Eh
Potential Energy	-3052.59622819	Eh
Kinetic Energy	1523.76418665	Eh
Virial Ratio	2.00332588
Dispersion correction	-0.019157756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.59516	-8.38666	0.20850
y	-6.79538	6.21680	-0.57858
z	-5.70475	4.45304	-1.25171
μ [Debye]			3.54488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83204155	Eh
Final Single Point Energy	-1528.8511993
Nuclear Repulsion	1827.71012566	Eh
Dispersion correction	-0.019157756	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License