Fenamiphos_CONF12_gas

Title:	Fenamiphos_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383742
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_CONF12_gas
S	-4.599355	-0.902327	-0.018704
P	2.189036	0.578515	0.760342
O	0.987637	1.031819	-0.241723
O	3.426702	1.112636	-0.101159
O	2.104173	1.080492	2.142686
N	2.207375	-1.056684	0.633552
C	2.217097	-1.834982	-0.599124
C	1.166427	-2.933618	-0.521419
C	3.605773	-2.384815	-0.900066
C	-0.299617	0.578716	-0.100748
C	-2.312908	-0.132330	-1.240164
C	-1.000752	0.313757	-1.268548
C	3.963857	2.422339	0.112062
C	-0.913181	0.397593	1.126465
C	-2.932541	-0.327756	0.003955
C	-2.222243	-0.060515	1.166868
C	-3.050768	-0.398027	-2.517393
C	3.078478	3.524787	-0.427950
C	-5.031748	-0.985290	1.725031
H	1.937425	-1.156784	-1.408443
H	2.432553	-1.556243	1.480146
H	1.130369	-3.504184	-1.449994
H	1.393977	-3.635168	0.284637
H	0.178128	-2.513065	-0.338081
H	3.613345	-2.931584	-1.843668
H	3.931040	-3.074702	-0.118131
H	4.335727	-1.579160	-0.966651
H	-0.509070	0.465431	-2.221987
H	4.156278	2.572802	1.176396
H	4.924583	2.420343	-0.402714
H	-0.393117	0.618597	2.048484
H	-2.678825	-0.197599	2.136750
H	-2.425849	-0.189608	-3.384074
H	-3.377621	-1.437985	-2.584210
H	-3.946081	0.222513	-2.596066
H	2.149593	3.612939	0.134111
H	3.602080	4.478121	-0.350207
H	2.831750	3.359898	-1.475909
H	-4.414299	-1.700476	2.266513
H	-6.063940	-1.328428	1.762178
H	-4.978087	-0.009574	2.205589

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	1.763211
S1	C19	1.798460
P2	O4	1.599777
P2	O5	1.473112
P2	N6	1.640210
P2	O3	1.628797
O3	C10	1.371933
O4	C13	1.431545
N6	H21	1.008457
N6	C7	1.457852
C7	C8	1.522152
C7	C9	1.523582
C7	H20	1.092321
C8	H22	1.090457
C8	H23	1.092556
C8	H24	1.089593
C9	H27	1.089195
C9	H25	1.090595
C9	H26	1.092321
C10	C14	1.383950
C10	C12	1.387642
C11	C12	1.386201
C11	C15	1.403556
C11	C17	1.498782
C12	H28	1.083421
C13	H29	1.092004
C13	H30	1.089951
C13	C18	1.513572
C14	H31	1.081401
C14	C16	1.387494
C15	C16	1.388635
C16	H32	1.080708
C17	H33	1.088622
C17	H34	1.092158
C17	H35	1.092174
C18	H37	1.090435
C18	H38	1.089165
C18	H36	1.089271
C19	H39	1.089007
C19	H40	1.088368
C19	H41	1.088962

Total SCF energy

	Value	Units
Total Energy	-1528.83148984	Eh
Nuclear Repulsion	1844.27379639	Eh
Electronic Energy	-3373.10528624	Eh
One Electron Energy	-5764.01576010	Eh
Two Electron Energy	2390.91047387	Eh
Potential Energy	-3052.59024482	Eh
Kinetic Energy	1523.75875498	Eh
Virial Ratio	2.00332909
Dispersion correction	-0.019893546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41824	-4.32871	0.08953
y	-6.86779	6.22581	-0.64198
z	-6.83121	6.31025	-0.52097
μ [Debye]			2.11376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83148984	Eh
Final Single Point Energy	-1528.85138339
Nuclear Repulsion	1844.27379639	Eh
Dispersion correction	-0.019893546	Eh

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