Fenamiphos_CONF539_octanol

Title:	Fenamiphos_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383600
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_CONF539_octanol
S	-4.703594	-0.747017	-0.358400
P	2.076930	0.417258	0.861743
O	0.746408	1.332586	0.651504
O	3.186858	1.557319	0.755062
O	2.164009	-0.262979	2.173109
N	2.096010	-0.581053	-0.431074
C	2.517219	-1.981613	-0.425686
C	3.870657	-2.147989	-1.098580
C	1.446092	-2.836509	-1.084865
C	-0.506270	0.817654	0.420375
C	-2.237236	-0.835980	0.752126
C	-0.956099	-0.360469	1.002023
C	3.738009	2.062297	-0.470010
C	-1.341766	1.541285	-0.411412
C	-3.086788	-0.098505	-0.087362
C	-2.628399	1.085280	-0.655715
C	-2.690409	-2.118930	1.378798
C	2.844744	3.068279	-1.156297
C	-5.485901	0.495692	-1.397110
H	2.606676	-2.284280	0.618421
H	1.878197	-0.199530	-1.343431
H	4.181939	-3.193506	-1.089725
H	3.834660	-1.820876	-2.140152
H	4.639038	-1.566916	-0.586856
H	0.485306	-2.720351	-0.582295
H	1.718553	-3.891874	-1.050051
H	1.313277	-2.563437	-2.134536
H	-0.320877	-0.922773	1.674891
H	4.679145	2.529624	-0.182196
H	3.978355	1.232469	-1.139475
H	-0.998735	2.461805	-0.866682
H	-3.261271	1.673031	-1.305906
H	-2.955662	-2.863700	0.624325
H	-1.907876	-2.548992	2.002306
H	-3.572088	-1.973834	2.007509
H	1.938961	2.617525	-1.561888
H	2.559830	3.876613	-0.482567
H	3.391590	3.508759	-1.991000
H	-5.544230	1.464934	-0.903784
H	-6.501540	0.142888	-1.572697
H	-4.992192	0.598332	-2.362402

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	1.762978
S1	C19	1.798680
P2	O4	1.594697
P2	O5	1.479860
P2	N6	1.633513
P2	O3	1.628593
O3	C10	1.373964
O4	C13	1.435121
N6	H21	1.012619
N6	C7	1.462537
C7	H20	1.090765
C7	C9	1.520749
C7	C8	1.520612
C8	H24	1.090833
C8	H23	1.092324
C8	H22	1.090908
C9	H27	1.092711
C9	H26	1.090524
C9	H25	1.090495
C10	C14	1.383317
C10	C12	1.388753
C11	C12	1.389198
C11	C15	1.403691
C11	C17	1.498013
C12	H28	1.082795
C13	H29	1.089481
C13	H30	1.092961
C13	C18	1.510269
C14	H31	1.082727
C14	C16	1.386740
C15	C16	1.390860
C16	H32	1.081077
C17	H34	1.089070
C17	H35	1.092560
C17	H33	1.092827
C18	H37	1.090180
C18	H38	1.090776
C18	H36	1.090012
C19	H40	1.089415
C19	H41	1.089069
C19	H39	1.089129

Solvation input


CPCM Dielectric	-0.03553068Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85246196	Eh
Nuclear Repulsion	1838.80948813	Eh
Electronic Energy	-3367.66195009	Eh
One Electron Energy	-5753.33654814	Eh
Two Electron Energy	2385.67459805	Eh
Potential Energy	-3052.55135164	Eh
Kinetic Energy	1523.69888968	Eh
Virial Ratio	2.00338228
Dispersion correction	-0.020112205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.52069	-5.69680	-0.17611
y	-6.40294	6.75671	0.35377
z	-15.04327	11.62530	-3.41797
μ [Debye]			8.74565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85246196	Eh
Final Single Point Energy	-1528.87257416
CPCM Dielectric	-0.03553068	Eh
Nuclear Repulsion	1838.80948813	Eh
Dispersion correction	-0.020112205	Eh

Report data

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