Fenamiphos_CONF225_gas

Title:	Fenamiphos_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383723
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_CONF225_gas
S	-4.664580	0.805724	-0.406915
P	2.132744	0.257632	0.505573
O	0.902215	-0.754937	0.825973
O	1.898688	0.493097	-1.067398
O	2.216326	1.480134	1.323332
N	3.410098	-0.757927	0.657827
C	3.636641	-1.979654	-0.101199
C	3.971821	-3.127797	0.840373
C	4.709486	-1.779878	-1.164435
C	-0.386719	-0.356303	0.567822
C	-2.385524	-0.603041	-0.764431
C	-1.075278	-0.952737	-0.476475
C	1.843621	1.803068	-1.639539
C	-0.998299	0.610699	1.342620
C	-3.005295	0.387297	0.014467
C	-2.305255	0.977324	1.059886
C	-3.117291	-1.267553	-1.891685
C	0.467264	2.417322	-1.520399
C	-5.075089	2.096327	0.776245
H	2.698842	-2.223082	-0.605034
H	4.169252	-0.427157	1.232137
H	4.900114	-2.933427	1.382805
H	3.177385	-3.274173	1.570836
H	4.106280	-4.058507	0.288281
H	4.848767	-2.685926	-1.755626
H	5.671374	-1.532988	-0.709602
H	4.436699	-0.971037	-1.841032
H	-0.578684	-1.706840	-1.074601
H	2.592764	2.452476	-1.181173
H	2.116656	1.670930	-2.687086
H	-0.462224	1.077970	2.157432
H	-2.764746	1.737759	1.674642
H	-4.015180	-1.779198	-1.538600
H	-3.438230	-0.543696	-2.643984
H	-2.488495	-2.005278	-2.387195
H	0.214763	2.624019	-0.481662
H	0.440201	3.361382	-2.066515
H	-0.298502	1.762493	-1.935977
H	-4.428085	2.966151	0.672300
H	-5.048392	1.734162	1.802869
H	-6.094903	2.399686	0.547585

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	C19	1.798344
S1	C15	1.762348
P2	N6	1.638955
P2	O4	1.607627
P2	O5	1.473169
P2	O3	1.625470
O3	C10	1.373645
O4	C13	1.430525
N6	H21	1.007748
N6	C7	1.456042
C7	C8	1.522214
C7	C9	1.523607
C7	H20	1.092050
C8	H24	1.090461
C8	H23	1.089096
C8	H22	1.092584
C9	H26	1.092271
C9	H25	1.090793
C9	H27	1.089229
C10	C14	1.381823
C10	C12	1.385786
C11	C15	1.404125
C11	C12	1.386344
C11	C17	1.499253
C12	H28	1.083066
C13	H30	1.090579
C13	C18	1.511906
C13	H29	1.092266
C14	C16	1.386538
C14	H31	1.081498
C15	C16	1.389636
C16	H32	1.080425
C17	H35	1.088647
C17	H34	1.092211
C17	H33	1.092087
C18	H37	1.090974
C18	H38	1.089910
C18	H36	1.088786
C19	H40	1.088960
C19	H39	1.089042
C19	H41	1.088270

Total SCF energy

	Value	Units
Total Energy	-1528.83024763	Eh
Nuclear Repulsion	1847.40664545	Eh
Electronic Energy	-3376.23689308	Eh
One Electron Energy	-5770.40655236	Eh
Two Electron Energy	2394.16965928	Eh
Potential Energy	-3052.60054006	Eh
Kinetic Energy	1523.77029242	Eh
Virial Ratio	2.00332068
Dispersion correction	-0.020333422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84269	-6.71510	0.12760
y	-3.68615	3.41097	-0.27518
z	-8.36264	7.68611	-0.67653
μ [Debye]			1.88452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83024763	Eh
Final Single Point Energy	-1528.85058106
Nuclear Repulsion	1847.40664545	Eh
Dispersion correction	-0.020333422	Eh

Report data

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