Fenamiphos_CONF744_gas

Title:	Fenamiphos_CONF744_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383673
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_CONF744_gas
S	-4.794633	-0.390147	0.415011
P	2.034984	0.655433	0.050040
O	0.774760	1.102046	-0.897448
O	3.188810	1.418213	-0.745664
O	1.838028	0.953578	1.478891
N	2.341739	-0.921569	-0.277646
C	2.292088	-1.998719	0.705459
C	3.513818	-2.893159	0.547287
C	0.992478	-2.786585	0.599781
C	-0.500891	0.738685	-0.554969
C	-2.446318	-0.616241	-1.036830
C	-1.135746	-0.238080	-1.307329
C	3.245887	2.848562	-0.789830
C	-1.157552	1.355557	0.497419
C	-3.110759	0.009087	0.024570
C	-2.463579	0.987506	0.770484
C	-3.109992	-1.670556	-1.871943
C	3.924826	3.424798	0.433162
C	-4.532839	-1.771095	1.559372
H	2.332992	-1.525675	1.687198
H	2.477852	-1.202530	-1.236883
H	4.434346	-2.319751	0.650177
H	3.517049	-3.680443	1.301366
H	3.524968	-3.380318	-0.430959
H	0.952885	-3.576041	1.351700
H	0.897652	-3.259227	-0.380591
H	0.129127	-2.137104	0.743918
H	-0.599457	-0.701189	-2.126564
H	3.809905	3.086956	-1.691934
H	2.245356	3.270903	-0.915842
H	-0.659213	2.110363	1.088639
H	-2.996456	1.467012	1.581006
H	-3.388545	-2.540493	-1.275603
H	-4.026703	-1.297691	-2.327507
H	-2.449281	-2.013486	-2.667059
H	3.356493	3.220384	1.338895
H	4.927173	3.015599	0.556440
H	4.015471	4.506262	0.323937
H	-5.513395	-2.101230	1.899457
H	-3.950590	-1.455731	2.422938
H	-4.034021	-2.607555	1.072920

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	1.774053
S1	C19	1.812489
P2	O4	1.595711
P2	O5	1.472853
P2	N6	1.639638
P2	O3	1.638707
O3	C10	1.369894
O4	C13	1.432169
N6	H21	1.008762
N6	C7	1.459182
C7	H20	1.090530
C7	C9	1.523446
C7	C8	1.522388
C8	H22	1.089383
C8	H24	1.092892
C8	H23	1.090166
C9	H26	1.092480
C9	H25	1.090959
C9	H27	1.089943
C10	C12	1.386779
C10	C14	1.385372
C11	C15	1.399674
C11	C12	1.390602
C11	C17	1.499819
C12	H28	1.083154
C13	H29	1.090293
C13	H30	1.093304
C13	C18	1.512850
C14	H31	1.080562
C14	C16	1.384100
C15	C16	1.390156
C16	H32	1.082049
C17	H35	1.089197
C17	H34	1.089461
C17	H33	1.090873
C18	H38	1.090739
C18	H37	1.089652
C18	H36	1.088641
C19	H41	1.088632
C19	H39	1.089099
C19	H40	1.088216

Total SCF energy

	Value	Units
Total Energy	-1528.82836993	Eh
Nuclear Repulsion	1835.62307596	Eh
Electronic Energy	-3364.45144589	Eh
One Electron Energy	-5746.78859931	Eh
Two Electron Energy	2382.33715343	Eh
Potential Energy	-3052.59658014	Eh
Kinetic Energy	1523.76821021	Eh
Virial Ratio	2.00332082
Dispersion correction	-0.019864206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51136	-6.94070	0.57066
y	-13.22132	12.42257	-0.79875
z	2.31481	-2.93681	-0.62201
μ [Debye]			2.95390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82836993	Eh
Final Single Point Energy	-1528.84823413
Nuclear Repulsion	1835.62307596	Eh
Dispersion correction	-0.019864206	Eh

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