Fenamiphos_CONF600_water

Title:	Fenamiphos_CONF600_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383504
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_CONF600_water
S	-4.603279	1.394213	0.029495
P	2.119494	0.000910	0.633744
O	0.792929	-0.944805	0.701654
O	1.973677	0.586037	-0.845340
O	2.198947	1.011831	1.716355
N	3.369274	-1.048214	0.605875
C	3.541054	-2.145671	-0.349489
C	3.024819	-3.462745	0.210715
C	5.007192	-2.247514	-0.737471
C	-0.458872	-0.385467	0.545687
C	-2.382832	-0.016436	-0.866211
C	-1.107740	-0.538096	-0.668399
C	2.147185	1.989624	-1.127826
C	-1.053620	0.295290	1.594212
C	-2.995803	0.660922	0.198087
C	-2.326492	0.811181	1.408569
C	-3.052316	-0.192482	-2.193397
C	0.841538	2.734905	-1.000706
C	-5.668199	-0.067917	0.151695
H	2.967617	-1.894834	-1.244053
H	3.826064	-1.189900	1.499088
H	3.150423	-4.264126	-0.518129
H	3.575149	-3.742131	1.111770
H	1.966607	-3.406280	0.464112
H	5.368595	-1.315673	-1.172274
H	5.155265	-3.041551	-1.469612
H	5.624416	-2.478829	0.133521
H	-0.613398	-1.068410	-1.473486
H	2.910689	2.419362	-0.477180
H	2.523524	2.035806	-2.148656
H	-0.547098	0.405901	2.543645
H	-2.807866	1.337221	2.222287
H	-3.539746	0.725388	-2.520720
H	-2.334192	-0.492232	-2.955086
H	-3.822751	-0.965146	-2.151684
H	0.080118	2.320926	-1.662327
H	0.461762	2.714805	0.021535
H	0.994800	3.778102	-1.278897
H	-5.496572	-0.763836	-0.666789
H	-6.698450	0.281402	0.095427
H	-5.524546	-0.576319	1.102888

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	1.774857
S1	C19	1.812957
P2	O3	1.630571
P2	O4	1.597287
P2	O5	1.483348
P2	N6	1.631989
O3	C10	1.379924
O4	C13	1.442207
N6	H21	1.013194
N6	C7	1.465142
C7	C8	1.521516
C7	C9	1.520021
C7	H20	1.091785
C8	H23	1.092163
C8	H24	1.089592
C8	H22	1.090505
C9	H25	1.089951
C9	H26	1.090161
C9	H27	1.092291
C10	C12	1.385038
C10	C14	1.384399
C11	C12	1.391804
C11	C17	1.496871
C11	C15	1.402597
C12	H28	1.083408
C13	H30	1.088971
C13	C18	1.508747
C13	H29	1.091308
C14	H31	1.081768
C14	C16	1.385933
C15	C16	1.391338
C16	H32	1.081932
C17	H35	1.091934
C17	H34	1.088909
C17	H33	1.089593
C18	H38	1.090477
C18	H36	1.090358
C18	H37	1.090693
C19	H40	1.089315
C19	H39	1.087968
C19	H41	1.088061

Solvation input


CPCM Dielectric	-0.03354314Eh
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	-1528.84198094	Eh
Nuclear Repulsion	1841.10395801	Eh
Electronic Energy	-3369.94593894	Eh
One Electron Energy	-5758.66747800	Eh
Two Electron Energy	2388.72153906	Eh
Potential Energy	-3052.55877482	Eh
Kinetic Energy	1523.71679389	Eh
Virial Ratio	2.00336361
Dispersion correction	-0.020486420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22768	-4.97450	0.25318
y	-8.67861	7.06210	-1.61651
z	-11.05540	9.46969	-1.58571
μ [Debye]			5.79155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84198094	Eh
Final Single Point Energy	-1528.86246736
CPCM Dielectric	-0.03354314	Eh
Nuclear Repulsion	1841.10395801	Eh
Dispersion correction	-0.020486420	Eh

Report data

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