Fenamiphos_CONF61_gas

Title:	Fenamiphos_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383680
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_CONF61_gas
S	-4.805527	0.620748	-0.298000
P	2.113486	0.267256	0.642086
O	0.852543	-0.744272	0.749170
O	1.922133	0.715205	-0.885739
O	2.193222	1.339879	1.649070
N	3.415916	-0.735263	0.667177
C	3.595157	-1.923167	-0.158930
C	3.204726	-3.193669	0.586929
C	5.030175	-1.983165	-0.664522
C	-0.443902	-0.347944	0.523096
C	-2.531887	-0.808542	-0.601371
C	-1.200227	-1.104736	-0.357530
C	2.620781	1.862247	-1.377729
C	-1.011191	0.731164	1.175563
C	-3.109886	0.289638	0.054455
C	-2.340703	1.043698	0.931478
C	-3.331303	-1.646877	-1.552166
C	1.819179	3.128193	-1.175616
C	-5.164599	2.065372	0.710802
H	2.937014	-1.811216	-1.023560
H	3.960319	-0.702310	1.516305
H	2.173025	-3.145278	0.930973
H	3.308982	-4.070173	-0.053789
H	3.846203	-3.346549	1.457783
H	5.285206	-1.083671	-1.223714
H	5.178906	-2.844944	-1.315652
H	5.734767	-2.074974	0.165321
H	-0.739310	-1.946337	-0.859956
H	3.605025	1.948214	-0.907127
H	2.785737	1.673286	-2.439036
H	-0.433438	1.322585	1.872691
H	-2.764787	1.891073	1.451074
H	-4.199476	-2.091908	-1.061170
H	-3.707283	-1.054620	-2.389292
H	-2.730793	-2.457279	-1.962000
H	0.836269	3.046461	-1.638951
H	1.687625	3.343405	-0.116894
H	2.338991	3.971006	-1.632938
H	-5.048432	1.861291	1.774170
H	-6.208050	2.310484	0.522051
H	-4.555194	2.922616	0.428462

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	1.798208
S1	C15	1.763252
P2	N6	1.643775
P2	O5	1.473396
P2	O4	1.603597
P2	O3	1.620072
O3	C10	1.374393
O4	C13	1.430339
N6	H21	1.009197
N6	C7	1.457977
C7	C9	1.522662
C7	H20	1.092369
C7	C8	1.524112
C8	H23	1.090710
C8	H24	1.092361
C8	H22	1.088630
C9	H25	1.089415
C9	H26	1.090300
C9	H27	1.092483
C10	C12	1.385736
C10	C14	1.382752
C11	C15	1.403635
C11	C12	1.385824
C11	C17	1.498627
C12	H28	1.083129
C13	H29	1.094346
C13	H30	1.090545
C13	C18	1.511964
C14	C16	1.387392
C14	H31	1.081464
C15	C16	1.389035
C16	H32	1.080681
C17	H35	1.088728
C17	H34	1.092204
C17	H33	1.092179
C18	H37	1.088354
C18	H38	1.090725
C18	H36	1.089712
C19	H41	1.089017
C19	H40	1.088346
C19	H39	1.088988

Total SCF energy

	Value	Units
Total Energy	-1528.83235843	Eh
Nuclear Repulsion	1823.26906781	Eh
Electronic Energy	-3352.10142625	Eh
One Electron Energy	-5722.09951502	Eh
Two Electron Energy	2369.99808877	Eh
Potential Energy	-3052.59362609	Eh
Kinetic Energy	1523.76126766	Eh
Virial Ratio	2.00332801
Dispersion correction	-0.018786585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65741	-9.24423	0.41318
y	-3.33622	3.04145	-0.29477
z	-7.58258	6.85522	-0.72736
μ [Debye]			2.25442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83235843	Eh
Final Single Point Energy	-1528.85114502
Nuclear Repulsion	1823.26906781	Eh
Dispersion correction	-0.018786585	Eh

Report data

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