Fenamiphos_CONF600_gas

Title:	Fenamiphos_CONF600_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383682
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_CONF600_gas
S	-4.595383	1.375307	-0.084962
P	2.117874	0.020150	0.645478
O	0.797801	-0.937631	0.647573
O	2.005419	0.623230	-0.835651
O	2.209135	1.000049	1.740730
N	3.346504	-1.066202	0.607616
C	3.503385	-2.169932	-0.330943
C	3.018817	-3.488247	0.260544
C	4.955060	-2.253843	-0.782331
C	-0.446717	-0.385260	0.479566
C	-2.372109	-0.048831	-0.940961
C	-1.097620	-0.562932	-0.730815
C	2.151759	2.027045	-1.079043
C	-1.044374	0.323698	1.508251
C	-2.987178	0.651788	0.105026
C	-2.315937	0.834803	1.308646
C	-3.047524	-0.250268	-2.264113
C	0.854702	2.771055	-0.855813
C	-5.650530	-0.067729	0.215957
H	2.892052	-1.935453	-1.205369
H	3.883704	-1.127112	1.459409
H	3.116056	-4.298866	-0.462892
H	3.606993	-3.761310	1.139543
H	1.974150	-3.423538	0.560047
H	5.278713	-1.316121	-1.232105
H	5.090122	-3.050185	-1.514666
H	5.615631	-2.470049	0.060610
H	-0.595493	-1.105661	-1.522136
H	2.945487	2.443776	-0.455054
H	2.471290	2.107082	-2.118409
H	-0.525442	0.470961	2.445321
H	-2.800881	1.390081	2.100462
H	-3.498595	0.672538	-2.625794
H	-2.342388	-0.607078	-3.013481
H	-3.848822	-0.988584	-2.195438
H	0.045293	2.345856	-1.449025
H	0.561006	2.747323	0.192772
H	0.975836	3.815330	-1.146784
H	-5.504472	-0.842514	-0.534291
H	-6.682722	0.275002	0.159924
H	-5.473092	-0.482328	1.205901

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	1.773668
S1	C19	1.812799
P2	O3	1.630933
P2	O4	1.603151
P2	O5	1.472450
P2	N6	1.640465
O3	C10	1.371920
O4	C13	1.432254
N6	H21	1.008883
N6	C7	1.457300
C7	C8	1.524014
C7	C9	1.522548
C7	H20	1.092396
C8	H23	1.092316
C8	H24	1.088677
C8	H22	1.090834
C9	H25	1.089206
C9	H26	1.090283
C9	H27	1.092542
C10	C12	1.385736
C10	C14	1.384922
C11	C12	1.390246
C11	C17	1.499164
C11	C15	1.401166
C12	H28	1.082994
C13	H30	1.090315
C13	C18	1.511866
C13	H29	1.092260
C14	H31	1.081239
C14	C16	1.384898
C15	C16	1.390237
C16	H32	1.081886
C17	H35	1.091744
C17	H34	1.089074
C17	H33	1.088967
C18	H38	1.090801
C18	H37	1.089197
C18	H36	1.089880
C19	H40	1.089048
C19	H41	1.087826
C19	H39	1.088346

Total SCF energy

	Value	Units
Total Energy	-1528.82886427	Eh
Nuclear Repulsion	1843.02343789	Eh
Electronic Energy	-3371.85230216	Eh
One Electron Energy	-5761.61455325	Eh
Two Electron Energy	2389.76225109	Eh
Potential Energy	-3052.59793492	Eh
Kinetic Energy	1523.76907065	Eh
Virial Ratio	2.00332058
Dispersion correction	-0.020577305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15228	-4.88120	0.27108
y	-8.63483	7.62512	-1.00972
z	-10.27263	9.34651	-0.92612
μ [Debye]			3.55008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82886427	Eh
Final Single Point Energy	-1528.84944157
Nuclear Repulsion	1843.02343789	Eh
Dispersion correction	-0.020577305	Eh

Report data

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