Fenamiphos_CONF23_gas

Title:	Fenamiphos_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383722
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_CONF23_gas
S	-4.899111	0.843043	0.023585
P	1.953633	-0.225002	0.762663
O	0.686482	-1.094468	0.242142
O	1.785391	1.043614	-0.203030
O	2.019820	0.059370	2.206443
N	3.242720	-1.079200	0.201739
C	3.444767	-1.512864	-1.175984
C	2.974836	-2.945560	-1.403674
C	4.908736	-1.337593	-1.558047
C	-0.599968	-0.617806	0.196697
C	-2.495389	0.481993	1.207114
C	-1.183001	0.036308	1.272326
C	2.361999	2.304694	0.140059
C	-1.331637	-0.849591	-0.951910
C	-3.238038	0.251106	0.039330
C	-2.647278	-0.420292	-1.024097
C	-3.104778	1.196312	2.375426
C	3.862573	2.340574	-0.058974
C	-5.475051	0.409749	-1.624063
H	2.850309	-0.848096	-1.807109
H	3.765327	-1.577615	0.906669
H	3.105713	-3.235330	-2.447199
H	3.550060	-3.646558	-0.794648
H	1.923087	-3.061836	-1.148392
H	5.228198	-0.304534	-1.425576
H	5.074455	-1.616702	-2.598908
H	5.553318	-1.971342	-0.944292
H	-0.612465	0.196584	2.178763
H	1.873801	3.028337	-0.512641
H	2.106981	2.561021	1.170510
H	-0.879233	-1.364846	-1.788961
H	-3.199765	-0.617443	-1.931714
H	-2.393686	1.286811	3.194578
H	-3.429283	2.202907	2.102460
H	-3.983621	0.669426	2.753311
H	4.378701	1.672356	0.629436
H	4.135028	2.064193	-1.077814
H	4.229377	3.351376	0.122467
H	-4.887373	0.893952	-2.402894
H	-6.497824	0.775922	-1.690432
H	-5.487377	-0.667468	-1.784600

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	1.798387
S1	C15	1.763463
P2	O5	1.473007
P2	N6	1.645003
P2	O3	1.622524
P2	O4	1.603201
O3	C10	1.372671
O4	C13	1.428464
N6	H21	1.009189
N6	C7	1.458427
C7	H20	1.092527
C7	C9	1.523121
C7	C8	1.524892
C8	H24	1.088515
C8	H22	1.090889
C8	H23	1.092334
C9	H26	1.090301
C9	H27	1.092620
C9	H25	1.089411
C10	C12	1.387361
C10	C14	1.381435
C11	C17	1.498853
C11	C15	1.403052
C11	C12	1.387534
C12	H28	1.082972
C13	H29	1.089960
C13	H30	1.092047
C13	C18	1.514141
C14	C16	1.385792
C14	H31	1.082040
C15	C16	1.389478
C16	H32	1.080685
C17	H33	1.088509
C17	H34	1.092267
C17	H35	1.092141
C18	H38	1.090498
C18	H37	1.090254
C18	H36	1.089409
C19	H39	1.089218
C19	H40	1.088371
C19	H41	1.089183

Total SCF energy

	Value	Units
Total Energy	-1528.83108094	Eh
Nuclear Repulsion	1823.37668700	Eh
Electronic Energy	-3352.20776793	Eh
One Electron Energy	-5722.26847856	Eh
Two Electron Energy	2370.06071062	Eh
Potential Energy	-3052.58123364	Eh
Kinetic Energy	1523.75015271	Eh
Virial Ratio	2.00333449
Dispersion correction	-0.019239933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41595	-12.96368	0.45227
y	0.17651	-0.16707	0.00944
z	-10.86496	9.35638	-1.50858
μ [Debye]			4.00318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83108094	Eh
Final Single Point Energy	-1528.85032087
Nuclear Repulsion	1823.376687	Eh
Dispersion correction	-0.019239933	Eh

Report data

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