Fenamiphos_CONF292_gas

Title:	Fenamiphos_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383714
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_CONF292_gas
S	-4.452687	-1.260967	-0.392221
P	2.236082	0.458515	0.671804
O	0.975252	1.071276	-0.171505
O	3.404820	1.239232	-0.087232
O	2.150270	0.621041	2.133015
N	2.368903	-1.094819	0.176341
C	2.408636	-1.584458	-1.195405
C	1.345183	-2.654535	-1.402414
C	3.802069	-2.084034	-1.554572
C	-0.278388	0.530048	-0.153579
C	-2.126848	-0.563076	0.953975
C	-0.849482	-0.012085	0.989880
C	3.608518	2.642987	0.115364
C	-0.980119	0.542720	-1.349389
C	-2.837025	-0.545087	-0.252261
C	-2.254967	0.007879	-1.387225
C	-2.711115	-1.149843	2.203620
C	4.506714	2.912694	1.301612
C	-5.474611	0.092458	0.249134
H	2.172157	-0.738556	-1.844998
H	2.516895	-1.775120	0.905270
H	1.341418	-3.003559	-2.435428
H	1.534245	-3.521926	-0.765625
H	0.352608	-2.271433	-1.167491
H	4.541676	-1.295596	-1.420511
H	3.841887	-2.419241	-2.591664
H	4.089542	-2.929290	-0.925353
H	-0.302997	0.000271	1.924302
H	4.063104	3.007815	-0.806147
H	2.652662	3.161682	0.228534
H	-0.528590	0.965872	-2.236857
H	-2.812030	0.011392	-2.314747
H	-3.142176	-2.132600	2.017907
H	-1.956461	-1.243641	2.982694
H	-3.511995	-0.523527	2.600856
H	4.696360	3.983790	1.380625
H	4.046796	2.578568	2.229806
H	5.467068	2.410119	1.189681
H	-5.335993	0.997759	-0.338058
H	-5.259896	0.301945	1.295254
H	-6.513730	-0.223085	0.166592

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	1.772692
S1	C19	1.813126
P2	O4	1.597374
P2	O5	1.472724
P2	N6	1.635840
P2	O3	1.635952
O3	C10	1.365600
O4	C13	1.432852
N6	C7	1.457056
N6	H21	1.007992
C7	C9	1.523231
C7	H20	1.092448
C7	C8	1.522777
C8	H22	1.090390
C8	H23	1.092525
C8	H24	1.089569
C9	H25	1.089323
C9	H26	1.090646
C9	H27	1.092252
C10	C14	1.386560
C10	C12	1.388364
C11	C12	1.391598
C11	C15	1.399886
C11	C17	1.499092
C12	H28	1.082563
C13	H29	1.090381
C13	H30	1.093395
C13	C18	1.512178
C14	H31	1.081913
C14	C16	1.383013
C15	C16	1.390218
C16	H32	1.081956
C17	H34	1.088695
C17	H35	1.091548
C17	H33	1.089089
C18	H38	1.089674
C18	H36	1.090622
C18	H37	1.088443
C19	H39	1.087924
C19	H40	1.088280
C19	H41	1.089105

Total SCF energy

	Value	Units
Total Energy	-1528.83030450	Eh
Nuclear Repulsion	1838.55751387	Eh
Electronic Energy	-3367.38781837	Eh
One Electron Energy	-5752.52635132	Eh
Two Electron Energy	2385.13853295	Eh
Potential Energy	-3052.59493214	Eh
Kinetic Energy	1523.76462764	Eh
Virial Ratio	2.00332445
Dispersion correction	-0.020266676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92906	-5.68615	0.24291
y	-3.28921	3.37212	0.08291
z	-1.98723	1.25107	-0.73616
μ [Debye]			1.98164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8303045	Eh
Final Single Point Energy	-1528.85057117
Nuclear Repulsion	1838.55751387	Eh
Dispersion correction	-0.020266676	Eh

Report data

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