Fenamiphos_CONF488_gas

Title:	Fenamiphos_CONF488_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383697
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_CONF488_gas
S	-4.599146	-1.009260	-0.502131
P	1.925779	0.894152	0.513776
O	0.577228	1.756915	0.206457
O	2.932409	2.085029	0.172551
O	2.018327	0.290191	1.855016
N	2.075109	-0.207719	-0.705327
C	1.883210	-1.648610	-0.567809
C	3.097038	-2.390341	-1.113515
C	0.597167	-2.108318	-1.244279
C	-0.620131	1.107048	0.078084
C	-2.358183	-0.312966	0.972936
C	-1.142120	0.346759	1.116126
C	4.214696	2.144851	0.803513
C	-1.309672	1.238987	-1.115433
C	-3.043058	-0.199889	-0.243088
C	-2.520852	0.585712	-1.264104
C	-2.902315	-1.121124	2.112728
C	5.166117	1.069009	0.325145
C	-4.014684	-2.647076	-1.014261
H	1.808855	-1.849273	0.501659
H	2.110011	0.135607	-1.654209
H	4.007689	-2.076389	-0.604372
H	2.987916	-3.467074	-0.980241
H	3.226391	-2.204392	-2.182369
H	-0.275829	-1.612701	-0.820681
H	0.464891	-3.184944	-1.129160
H	0.618941	-1.894506	-2.315626
H	-0.596943	0.272436	2.048346
H	4.602383	3.133074	0.557244
H	4.096034	2.094481	1.887855
H	-0.903624	1.847813	-1.912340
H	-3.072488	0.677234	-2.190417
H	-2.964793	-2.181223	1.862673
H	-2.268776	-1.028958	2.993260
H	-3.909425	-0.802652	2.379160
H	5.265716	1.076647	-0.759953
H	6.153292	1.243183	0.754411
H	4.842416	0.076310	0.636480
H	-3.438340	-3.132156	-0.228381
H	-3.411287	-2.581811	-1.917427
H	-4.894158	-3.254453	-1.222989

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	1.812819
S1	C15	1.773018
P2	O3	1.630152
P2	O4	1.596223
P2	O5	1.473858
P2	N6	1.650040
O3	C10	1.368384
O4	C13	1.430368
N6	H21	1.009687
N6	C7	1.460104
C7	H20	1.090668
C7	C9	1.524090
C7	C8	1.523594
C8	H23	1.090424
C8	H24	1.092592
C8	H22	1.089531
C9	H27	1.092691
C9	H25	1.089584
C9	H26	1.090813
C10	C12	1.388540
C10	C14	1.384687
C11	C15	1.400198
C11	C12	1.390881
C11	C17	1.499441
C12	H28	1.082486
C13	H29	1.089740
C13	H30	1.091978
C13	C18	1.513761
C14	H31	1.081945
C14	C16	1.384134
C15	C16	1.390087
C16	H32	1.082005
C17	H35	1.089349
C17	H34	1.088670
C17	H33	1.090982
C18	H36	1.089686
C18	H37	1.090468
C18	H38	1.089570
C19	H40	1.088144
C19	H41	1.089013
C19	H39	1.088615

Total SCF energy

	Value	Units
Total Energy	-1528.82732208	Eh
Nuclear Repulsion	1860.99539666	Eh
Electronic Energy	-3389.82271874	Eh
One Electron Energy	-5797.29085600	Eh
Two Electron Energy	2407.46813726	Eh
Potential Energy	-3052.59713869	Eh
Kinetic Energy	1523.76981661	Eh
Virial Ratio	2.00331907
Dispersion correction	-0.021703468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48737	-10.64144	0.84593
y	-17.77136	17.03349	-0.73786
z	-4.93461	3.87399	-1.06062
μ [Debye]			3.92537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82732208	Eh
Final Single Point Energy	-1528.84902555
Nuclear Repulsion	1860.99539666	Eh
Dispersion correction	-0.021703468	Eh

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