Fenamiphos_CONF42_gas

Title:	Fenamiphos_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383702
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_CONF42_gas
S	-5.066464	0.645015	0.082535
P	1.854597	-0.056192	0.328041
O	0.642919	-0.786702	-0.466694
O	1.779451	1.387478	-0.362697
O	1.777380	-0.093365	1.798354
N	3.208437	-0.768916	-0.291699
C	3.833837	-1.930390	0.338456
C	5.315720	-1.944947	-0.008241
C	3.153596	-3.238618	-0.048822
C	-0.670021	-0.423289	-0.272365
C	-2.692211	0.515051	-1.199381
C	-1.348605	0.191823	-1.312389
C	2.367379	2.527605	0.269604
C	-1.321087	-0.709030	0.912244
C	-3.358501	0.216934	-0.000856
C	-2.664111	-0.388857	1.039286
C	-3.413102	1.173051	-2.337133
C	3.870457	2.582315	0.095651
C	-5.547284	0.103759	1.728290
H	3.732293	-1.787011	1.415505
H	3.327566	-0.722315	-1.294302
H	5.797245	-1.014263	0.289941
H	5.821837	-2.767898	0.496544
H	5.469872	-2.078579	-1.081995
H	3.216898	-3.409419	-1.125812
H	2.099471	-3.234879	0.226365
H	3.626145	-4.086662	0.448413
H	-0.819670	0.415607	-2.230484
H	1.897515	3.390662	-0.202133
H	2.101531	2.543019	1.328842
H	-0.791580	-1.179748	1.728866
H	-3.156405	-0.623633	1.971993
H	-3.811947	2.148105	-2.048495
H	-2.750859	1.324390	-3.187856
H	-4.258919	0.571349	-2.676933
H	4.250262	3.514138	0.515727
H	4.368140	1.759087	0.606291
H	4.150503	2.551504	-0.957261
H	-6.602499	0.349969	1.829979
H	-4.997322	0.628815	2.508074
H	-5.432734	-0.971908	1.854219

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	1.762766
S1	C19	1.797959
P2	O4	1.602170
P2	N6	1.650738
P2	O3	1.622779
P2	O5	1.472808
O3	C10	1.376097
O4	C13	1.430159
N6	H21	1.010731
N6	C7	1.461931
C7	H20	1.091285
C7	C8	1.521968
C7	C9	1.524524
C8	H22	1.089473
C8	H24	1.092963
C8	H23	1.090051
C9	H25	1.092285
C9	H26	1.089459
C9	H27	1.090745
C10	C14	1.381605
C10	C12	1.385817
C11	C15	1.403310
C11	C17	1.499042
C11	C12	1.386551
C12	H28	1.082936
C13	H30	1.092199
C13	C18	1.514099
C13	H29	1.090035
C14	C16	1.386493
C14	H31	1.081122
C15	C16	1.389624
C16	H32	1.080470
C17	H33	1.092300
C17	H34	1.088668
C17	H35	1.092207
C18	H38	1.089954
C18	H36	1.090417
C18	H37	1.089103
C19	H41	1.089054
C19	H40	1.089130
C19	H39	1.088319

Total SCF energy

	Value	Units
Total Energy	-1528.83096808	Eh
Nuclear Repulsion	1807.18296691	Eh
Electronic Energy	-3336.01393499	Eh
One Electron Energy	-5690.07598023	Eh
Two Electron Energy	2354.06204524	Eh
Potential Energy	-3052.59455092	Eh
Kinetic Energy	1523.76358283	Eh
Virial Ratio	2.00332557
Dispersion correction	-0.018253968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.07945	-14.55568	0.52377
y	-2.32775	2.39522	0.06747
z	-0.87598	0.39346	-0.48252
μ [Debye]			1.81825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83096808	Eh
Final Single Point Energy	-1528.84922205
Nuclear Repulsion	1807.18296691	Eh
Dispersion correction	-0.018253968	Eh

Report data

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