Fenamiphos_CONF620_gas

Title:	Fenamiphos_CONF620_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383679
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_CONF620_gas
S	-4.850687	-0.936470	-0.483584
P	1.931770	0.504796	0.125196
O	0.658058	1.210586	-0.600866
O	3.054183	1.555365	-0.318029
O	1.796920	0.268265	1.573736
N	2.193843	-0.852986	-0.767138
C	2.876011	-2.024490	-0.216436
C	4.392866	-1.886543	-0.271668
C	2.392023	-3.269328	-0.944449
C	-0.603843	0.676851	-0.529354
C	-2.550438	0.016384	0.736596
C	-1.251006	0.508942	0.686197
C	3.266218	2.747024	0.448779
C	-1.236022	0.350476	-1.716971
C	-3.197206	-0.296405	-0.465172
C	-2.532122	-0.132658	-1.674351
C	-3.223438	-0.162947	2.064747
C	4.305532	2.528405	1.525679
C	-5.789628	0.612132	-0.401335
H	2.568708	-2.095592	0.827885
H	2.290395	-0.739582	-1.766324
H	4.880775	-2.764455	0.153685
H	4.740968	-1.779957	-1.301355
H	4.730347	-1.014043	0.287856
H	2.837654	-4.164940	-0.511452
H	2.671211	-3.245591	-2.000839
H	1.308623	-3.361482	-0.881092
H	-0.736684	0.760406	1.604079
H	3.595976	3.502706	-0.264545
H	2.329619	3.103586	0.885936
H	-0.722897	0.482601	-2.660208
H	-3.040977	-0.391419	-2.593471
H	-4.071962	0.513274	2.180648
H	-3.611067	-1.174394	2.180218
H	-2.531940	0.034796	2.882088
H	4.502187	3.466555	2.045866
H	3.962433	1.800393	2.258826
H	5.245906	2.179521	1.098945
H	-6.846804	0.351608	-0.421371
H	-5.568438	1.248599	-1.255419
H	-5.586117	1.158094	0.518056

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	1.773139
S1	C19	1.812883
P2	O5	1.473906
P2	O4	1.599986
P2	N6	1.645756
P2	O3	1.627159
O3	C10	1.371999
O4	C13	1.432831
N6	H21	1.010225
N6	C7	1.463232
C7	C8	1.524116
C7	H20	1.090916
C7	C9	1.521141
C8	H24	1.090054
C8	H22	1.090738
C8	H23	1.092150
C9	H26	1.092918
C9	H25	1.090043
C9	H27	1.089157
C10	C12	1.387291
C10	C14	1.384415
C11	C15	1.400140
C11	C17	1.499691
C11	C12	1.390567
C12	H28	1.081790
C13	H30	1.093371
C13	H29	1.090242
C13	C18	1.512508
C14	C16	1.383875
C14	H31	1.081874
C15	C16	1.389699
C16	H32	1.081976
C17	H34	1.089319
C17	H35	1.088723
C17	H33	1.091192
C18	H36	1.090593
C18	H37	1.088679
C18	H38	1.090012
C19	H39	1.088988
C19	H41	1.088472
C19	H40	1.087876

Total SCF energy

	Value	Units
Total Energy	-1528.82954209	Eh
Nuclear Repulsion	1813.42571025	Eh
Electronic Energy	-3342.25525234	Eh
One Electron Energy	-5702.49457616	Eh
Two Electron Energy	2360.23932382	Eh
Potential Energy	-3052.59743291	Eh
Kinetic Energy	1523.76789083	Eh
Virial Ratio	2.00332180
Dispersion correction	-0.018766421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75990	-10.24365	0.51625
y	-3.42877	3.83958	0.41080
z	4.12703	-4.73726	-0.61023
μ [Debye]			2.28429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82954209	Eh
Final Single Point Energy	-1528.84830851
Nuclear Repulsion	1813.42571025	Eh
Dispersion correction	-0.018766421	Eh

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