Fenamiphos_CONF22_gas

Title:	Fenamiphos_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383724
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_CONF22_gas
S	-4.979761	0.820957	0.045072
P	1.919159	-0.227092	0.669519
O	0.652211	-0.992244	0.005584
O	1.847429	1.136310	-0.171344
O	1.922725	-0.086585	2.136039
N	3.205912	-1.072907	0.091129
C	3.459737	-1.393534	-1.308846
C	2.966962	-2.788807	-1.674223
C	4.943197	-1.228331	-1.610393
C	-0.640226	-0.531844	0.027077
C	-2.518197	0.517896	1.121019
C	-1.194324	0.101489	1.130854
C	2.454394	2.329548	0.328260
C	-1.413158	-0.767274	-1.094218
C	-3.303858	0.275707	-0.015658
C	-2.739798	-0.368260	-1.109706
C	-3.095494	1.209644	2.318867
C	3.960180	2.333015	0.169625
C	-5.653768	0.256522	-1.522487
H	2.910084	-0.662706	-1.906309
H	3.660957	-1.666998	0.768386
H	3.134672	-2.996018	-2.731800
H	3.499851	-3.552202	-1.102801
H	1.903150	-2.897301	-1.470883
H	5.543213	-1.925362	-1.020552
H	5.279671	-0.217974	-1.381033
H	5.151523	-1.428379	-2.661684
H	-0.598676	0.262109	2.020586
H	2.008154	3.140118	-0.247944
H	2.179857	2.475124	1.375188
H	-0.982950	-1.264206	-1.953561
H	-3.322988	-0.567024	-1.997642
H	-3.943763	0.657797	2.729698
H	-2.352890	1.315510	3.108120
H	-3.457272	2.209120	2.066827
H	4.356353	3.301438	0.476966
H	4.434020	1.569928	0.786253
H	4.250717	2.167132	-0.868029
H	-5.601104	-0.826648	-1.622343
H	-5.170277	0.731791	-2.374553
H	-6.702319	0.548498	-1.519776

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	1.763416
S1	C19	1.797252
P2	O5	1.473240
P2	N6	1.644892
P2	O3	1.622167
P2	O4	1.603453
O3	C10	1.372160
O4	C13	1.428925
N6	C7	1.458478
N6	H21	1.009300
C7	C9	1.522786
C7	H20	1.092332
C7	C8	1.524177
C8	H24	1.088492
C8	H22	1.090657
C8	H23	1.092367
C9	H27	1.090244
C9	H25	1.092604
C9	H26	1.089331
C10	C14	1.382083
C10	C12	1.387969
C11	C15	1.402838
C11	C17	1.498875
C11	C12	1.387851
C12	H28	1.082690
C13	H30	1.092072
C13	H29	1.090030
C13	C18	1.514123
C14	C16	1.385433
C14	H31	1.081892
C15	C16	1.389172
C16	H32	1.080763
C17	H34	1.088847
C17	H35	1.092410
C17	H33	1.092189
C18	H38	1.090254
C18	H36	1.090530
C18	H37	1.089521
C19	H39	1.089037
C19	H40	1.088880
C19	H41	1.088447

Total SCF energy

	Value	Units
Total Energy	-1528.83123963	Eh
Nuclear Repulsion	1819.22261079	Eh
Electronic Energy	-3348.05385042	Eh
One Electron Energy	-5713.95177388	Eh
Two Electron Energy	2365.89792346	Eh
Potential Energy	-3052.58305206	Eh
Kinetic Energy	1523.75181242	Eh
Virial Ratio	2.00333350
Dispersion correction	-0.019109087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.79391	-13.29922	0.49469
y	0.20525	-0.18971	0.01554
z	-9.92904	8.51094	-1.41810
μ [Debye]			3.81775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83123963	Eh
Final Single Point Energy	-1528.85034872
Nuclear Repulsion	1819.22261079	Eh
Dispersion correction	-0.019109087	Eh

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