Fenamiphos_CONF752_gas

Title:	Fenamiphos_CONF752_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383672
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_CONF752_gas
S	-4.885124	0.377529	-0.341804
P	2.043955	-0.192208	0.638893
O	0.801937	-1.141834	0.214251
O	1.884488	0.928949	-0.493058
O	2.084891	0.305610	2.025056
N	3.359898	-1.119275	0.271717
C	3.500409	-2.052226	-0.848652
C	4.871211	-2.704462	-0.743750
C	3.338651	-1.351575	-2.188881
C	-0.499015	-0.726188	0.108443
C	-2.409437	0.520313	0.899465
C	-1.073746	0.150359	1.018260
C	2.618421	2.151655	-0.374442
C	-1.247214	-1.258248	-0.927888
C	-3.164349	-0.008684	-0.153943
C	-2.578149	-0.898498	-1.046345
C	-3.008472	1.461384	1.901440
C	1.843606	3.196030	0.397766
C	-4.775559	1.927110	-1.276184
H	2.740646	-2.839435	-0.777375
H	3.844698	-1.408646	1.108593
H	5.010885	-3.431001	-1.543397
H	5.663583	-1.958547	-0.819957
H	4.993133	-3.236297	0.202210
H	4.054558	-0.534583	-2.286460
H	2.339013	-0.944590	-2.329091
H	3.518291	-2.059937	-2.997947
H	-0.486790	0.534184	1.842942
H	3.593659	1.973499	0.088295
H	2.802857	2.482670	-1.396750
H	-0.793048	-1.948726	-1.625851
H	-3.177333	-1.311498	-1.846949
H	-2.294745	1.701362	2.687481
H	-3.315711	2.399791	1.437674
H	-3.898106	1.034914	2.363343
H	1.697377	2.891549	1.432345
H	2.393519	4.137858	0.395316
H	0.868673	3.374828	-0.054994
H	-5.794415	2.262912	-1.463502
H	-4.276267	1.773946	-2.230575
H	-4.254484	2.700612	-0.715137

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	1.773561
S1	C19	1.812808
P2	O5	1.473413
P2	O4	1.601167
P2	N6	1.651053
P2	O3	1.620098
O3	C10	1.369830
O4	C13	1.430992
N6	H21	1.009519
N6	C7	1.464707
C7	H20	1.096366
C7	C9	1.520951
C7	C8	1.521681
C8	H24	1.092041
C8	H23	1.090894
C8	H22	1.089405
C9	H26	1.088380
C9	H27	1.090245
C9	H25	1.090651
C10	C12	1.387954
C10	C14	1.384511
C11	C15	1.399785
C11	C12	1.391060
C11	C17	1.499470
C12	H28	1.082561
C13	H29	1.094054
C13	H30	1.090276
C13	C18	1.512403
C14	C16	1.383777
C14	H31	1.081748
C15	C16	1.389885
C16	H32	1.081923
C17	H33	1.088511
C17	H34	1.090909
C17	H35	1.089348
C18	H36	1.088322
C18	H37	1.090619
C18	H38	1.089704
C19	H40	1.087940
C19	H39	1.088999
C19	H41	1.088393

Total SCF energy

	Value	Units
Total Energy	-1528.82857323	Eh
Nuclear Repulsion	1833.95620871	Eh
Electronic Energy	-3362.78478194	Eh
One Electron Energy	-5743.29713050	Eh
Two Electron Energy	2380.51234856	Eh
Potential Energy	-3052.58899622	Eh
Kinetic Energy	1523.76042299	Eh
Virial Ratio	2.00332608
Dispersion correction	-0.019699129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.75364	-10.79819	0.95544
y	6.98813	-6.75273	0.23540
z	-8.08807	6.94139	-1.14668
μ [Debye]			3.84069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82857323	Eh
Final Single Point Energy	-1528.84827236
Nuclear Repulsion	1833.95620871	Eh
Dispersion correction	-0.019699129	Eh

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