Fenamiphos_CONF528_gas

Title:	Fenamiphos_CONF528_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383690
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_CONF528_gas
S	-4.711408	1.297196	-0.348371
P	2.021663	-0.144894	0.562698
O	0.761961	-0.929089	-0.102397
O	2.055683	1.118232	-0.422022
O	1.930180	0.136609	2.005936
N	3.310872	-1.074999	0.153910
C	3.669291	-1.503440	-1.192900
C	3.206663	-2.928248	-1.472501
C	5.169505	-1.343834	-1.398769
C	-0.495235	-0.381048	-0.126496
C	-2.455395	0.441196	1.018576
C	-1.163745	-0.073508	1.049548
C	2.593117	2.369270	0.021452
C	-1.097010	-0.176088	-1.355931
C	-3.074648	0.626741	-0.223316
C	-2.387658	0.321941	-1.393279
C	-3.148851	0.779173	2.304179
C	1.523801	3.227937	0.657810
C	-5.703134	-0.193309	-0.064202
H	3.160140	-0.830937	-1.886586
H	3.711416	-1.608748	0.910770
H	2.130231	-3.023756	-1.339769
H	3.451863	-3.225310	-2.492795
H	3.695215	-3.636123	-0.798935
H	5.479499	-0.313521	-1.228601
H	5.456361	-1.623871	-2.412636
H	5.729982	-1.982566	-0.712054
H	-0.672039	-0.232872	2.000348
H	3.424987	2.212841	0.713596
H	2.996920	2.848315	-0.871067
H	-0.562458	-0.407608	-2.267356
H	-2.874094	0.483968	-2.346105
H	-2.466635	0.697587	3.148735
H	-3.552366	1.790788	2.283196
H	-3.988669	0.109149	2.495725
H	1.149805	2.772412	1.573182
H	1.935679	4.206107	0.909361
H	0.686144	3.378761	-0.022639
H	-5.490666	-0.953733	-0.812698
H	-6.749427	0.097258	-0.146674
H	-5.538384	-0.606883	0.929006

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	1.773170
S1	C19	1.812699
P2	O5	1.473278
P2	O4	1.601973
P2	N6	1.641421
P2	O3	1.626088
O3	C10	1.371667
O4	C13	1.431992
N6	C7	1.458055
N6	H21	1.009039
C7	H20	1.092106
C7	C9	1.522662
C7	C8	1.523903
C8	H23	1.090582
C8	H22	1.088782
C8	H24	1.092457
C9	H26	1.090245
C9	H27	1.092561
C9	H25	1.089311
C10	C14	1.384071
C10	C12	1.387287
C11	C17	1.499295
C11	C15	1.400070
C11	C12	1.390769
C12	H28	1.082216
C13	H30	1.090473
C13	H29	1.093408
C13	C18	1.511852
C14	H31	1.081685
C14	C16	1.383908
C15	C16	1.390565
C16	H32	1.082012
C17	H35	1.091291
C17	H33	1.088738
C17	H34	1.089325
C18	H36	1.088707
C18	H37	1.090751
C18	H38	1.089692
C19	H41	1.088415
C19	H40	1.089018
C19	H39	1.087949

Total SCF energy

	Value	Units
Total Energy	-1528.83020325	Eh
Nuclear Repulsion	1828.88386577	Eh
Electronic Energy	-3357.71406902	Eh
One Electron Energy	-5733.37985775	Eh
Two Electron Energy	2375.66578873	Eh
Potential Energy	-3052.59769886	Eh
Kinetic Energy	1523.76749561	Eh
Virial Ratio	2.00332249
Dispersion correction	-0.019573423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53782	-7.86139	0.67644
y	-2.46636	2.00691	-0.45945
z	-2.93121	2.18335	-0.74786
μ [Debye]			2.81665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83020325	Eh
Final Single Point Energy	-1528.84977668
Nuclear Repulsion	1828.88386577	Eh
Dispersion correction	-0.019573423	Eh

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