Fenamiphos_CONF490_water

Title:	Fenamiphos_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383518
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_CONF490_water
S	-4.778279	0.112740	0.582629
P	2.190269	0.211705	0.074363
O	0.936628	0.062999	-0.948279
O	2.931325	1.562677	-0.341623
O	1.750080	0.171195	1.494232
N	3.216047	-0.907311	-0.557670
C	2.855742	-2.331797	-0.603535
C	3.091254	-3.031532	0.726894
C	3.628108	-2.998566	-1.729148
C	-0.383689	0.106142	-0.550669
C	-2.261201	-0.883341	0.597872
C	-0.917001	-0.891721	0.251522
C	2.770950	2.781776	0.412189
C	-1.183638	1.130529	-1.018250
C	-3.079096	0.153994	0.117961
C	-2.530960	1.147718	-0.685956
C	-2.817520	-1.969734	1.465971
C	1.412278	3.409527	0.221371
C	-5.473151	1.551191	-0.245655
H	1.791843	-2.389781	-0.843398
H	4.192598	-0.753674	-0.327991
H	2.798743	-4.080451	0.665871
H	4.146559	-2.994658	1.004782
H	2.513364	-2.572765	1.529327
H	3.421740	-2.523677	-2.688316
H	3.353112	-4.050501	-1.807897
H	4.704487	-2.949387	-1.549274
H	-0.288698	-1.701877	0.602895
H	2.971711	2.592994	1.467850
H	3.553752	3.440721	0.040129
H	-0.769844	1.908839	-1.646181
H	-3.139602	1.955857	-1.066454
H	-3.608033	-2.526868	0.958172
H	-2.041476	-2.678868	1.748403
H	-3.249767	-1.569186	2.385551
H	1.399386	4.380801	0.717178
H	1.190175	3.570886	-0.833523
H	0.615598	2.807548	0.659896
H	-5.036692	2.481973	0.112698
H	-6.533986	1.554837	-0.000447
H	-5.373401	1.487344	-1.328029

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	1.762056
S1	C19	1.799456
P2	N6	1.644349
P2	O4	1.596037
P2	O5	1.487090
P2	O3	1.624662
O3	C10	1.379562
O4	C13	1.442274
N6	H21	1.014893
N6	C7	1.470062
C7	C8	1.521557
C7	H20	1.092144
C7	C9	1.519255
C8	H23	1.091902
C8	H24	1.090102
C8	H22	1.090650
C9	H25	1.090005
C9	H27	1.092412
C9	H26	1.090134
C10	C12	1.386962
C10	C14	1.381274
C11	C15	1.405465
C11	C12	1.388129
C11	C17	1.497777
C12	H28	1.083781
C13	C18	1.508798
C13	H29	1.091038
C13	H30	1.088768
C14	C16	1.387801
C14	H31	1.082261
C15	C16	1.390763
C16	H32	1.080885
C17	H34	1.088523
C17	H35	1.092201
C17	H33	1.092323
C18	H37	1.090031
C18	H36	1.090580
C18	H38	1.090588
C19	H39	1.088700
C19	H40	1.088812
C19	H41	1.088834

Solvation input


CPCM Dielectric	-0.03794029Eh
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	-1528.84317689	Eh
Nuclear Repulsion	1831.68284390	Eh
Electronic Energy	-3360.52602079	Eh
One Electron Energy	-5740.14418524	Eh
Two Electron Energy	2379.61816445	Eh
Potential Energy	-3052.54750097	Eh
Kinetic Energy	1523.70432408	Eh
Virial Ratio	2.00337260
Dispersion correction	-0.019411914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64554	-4.31254	0.33300
y	-4.47193	4.93128	0.45935
z	-0.51453	-0.45136	-0.96589
μ [Debye]			2.84731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84317689	Eh
Final Single Point Energy	-1528.86258881
CPCM Dielectric	-0.03794029	Eh
Nuclear Repulsion	1831.6828439	Eh
Dispersion correction	-0.019411914	Eh

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