Fenamiphos_CONF708_water

Title:	Fenamiphos_CONF708_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383488
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_CONF708_water
S	-4.696639	0.559013	-0.827226
P	1.996346	-0.370873	0.806793
O	0.583219	-0.756865	1.497708
O	1.804230	1.069110	0.151558
O	3.046494	-0.446709	1.855713
N	2.052776	-1.333976	-0.526783
C	3.061944	-1.162540	-1.581627
C	2.631078	-1.976580	-2.789973
C	4.464511	-1.542274	-1.127817
C	-0.636585	-0.470038	0.910738
C	-2.504419	1.039993	0.681783
C	-1.257169	0.733326	1.207694
C	2.369781	2.263509	0.728552
C	-1.246754	-1.391908	0.083669
C	-3.125579	0.108588	-0.168536
C	-2.493206	-1.098062	-0.451795
C	-3.163888	2.341254	1.021172
C	3.742964	2.534914	0.166981
C	-5.139387	-0.844975	-1.863401
H	3.058741	-0.107125	-1.861919
H	1.835872	-2.307400	-0.339935
H	3.336528	-1.842642	-3.609642
H	2.599221	-3.042084	-2.550977
H	1.643842	-1.677139	-3.141448
H	5.173278	-1.439787	-1.950355
H	4.495183	-2.578123	-0.784134
H	4.813214	-0.905399	-0.314376
H	-0.768754	1.441791	1.866679
H	1.678191	3.063756	0.469263
H	2.394893	2.191433	1.816745
H	-0.769358	-2.336791	-0.140471
H	-2.956217	-1.830336	-1.097936
H	-2.536069	2.936784	1.681577
H	-3.364981	2.937679	0.128545
H	-4.120991	2.187505	1.524762
H	4.110009	3.485528	0.555035
H	4.456246	1.760862	0.451030
H	3.719950	2.606010	-0.920679
H	-5.246416	-1.761533	-1.286483
H	-4.426784	-0.995494	-2.672071
H	-6.106616	-0.600415	-2.299643

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	1.762097
S1	C19	1.800241
P2	O5	1.486202
P2	O4	1.593673
P2	N6	1.645958
P2	O3	1.619655
O3	C10	1.383736
O4	C13	1.441998
N6	H21	1.014650
N6	C7	1.469866
C7	C9	1.522280
C7	C8	1.519344
C7	H20	1.092005
C8	H23	1.092443
C8	H22	1.089705
C8	H24	1.089878
C9	H26	1.091807
C9	H27	1.090362
C9	H25	1.090607
C10	C12	1.386143
C10	C14	1.380650
C11	C17	1.497787
C11	C15	1.405844
C11	C12	1.387898
C12	H28	1.083851
C13	H29	1.089001
C13	H30	1.090866
C13	C18	1.508196
C14	H31	1.082104
C14	C16	1.388060
C15	C16	1.391451
C16	H32	1.080788
C17	H33	1.088553
C17	H35	1.092377
C17	H34	1.092220
C18	H37	1.090235
C18	H38	1.090224
C18	H36	1.090401
C19	H40	1.088304
C19	H41	1.088875
C19	H39	1.088287

Solvation input


CPCM Dielectric	-0.04115664Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84324880	Eh
Nuclear Repulsion	1830.47727914	Eh
Electronic Energy	-3359.32052794	Eh
One Electron Energy	-5737.12928962	Eh
Two Electron Energy	2377.80876168	Eh
Potential Energy	-3052.54503779	Eh
Kinetic Energy	1523.70178899	Eh
Virial Ratio	2.00337432
Dispersion correction	-0.019374409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.62687	-11.40592	-0.77904
y	1.86113	-1.92789	-0.06676
z	-13.86116	11.58286	-2.27830
μ [Debye]			6.12252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8432488	Eh
Final Single Point Energy	-1528.86262321
CPCM Dielectric	-0.04115664	Eh
Nuclear Repulsion	1830.47727914	Eh
Dispersion correction	-0.019374409	Eh

Report data

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