Fenamiphos_CONF348_water

Title:	Fenamiphos_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383538
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_CONF348_water
S	-4.452092	-1.052715	-0.694890
P	2.063714	0.874475	0.892678
O	0.583374	1.525056	1.043529
O	2.393104	1.353683	-0.594714
O	2.924739	1.415869	1.971268
N	1.991239	-0.756490	0.854418
C	1.620203	-1.635814	-0.258516
C	0.464797	-2.541069	0.136778
C	2.824821	-2.446428	-0.714268
C	-0.579093	0.896757	0.641893
C	-2.104235	0.228503	-1.104339
C	-0.920077	0.831128	-0.700352
C	3.733722	1.229591	-1.116147
C	-1.419456	0.373045	1.605254
C	-2.960780	-0.305591	-0.126701
C	-2.611319	-0.221925	1.217585
C	-2.451670	0.158747	-2.559436
C	4.463240	2.546609	-1.026965
C	-5.266772	-1.568020	0.825078
H	1.295255	-1.003603	-1.085887
H	2.220820	-1.230099	1.718827
H	0.185845	-3.185621	-0.697245
H	0.743832	-3.184428	0.974249
H	-0.414921	-1.967901	0.428431
H	3.637235	-1.799769	-1.046438
H	2.555716	-3.100842	-1.544076
H	3.200113	-3.073753	0.097062
H	-0.263144	1.256593	-1.449155
H	4.283464	0.444701	-0.591507
H	3.623614	0.910592	-2.151679
H	-1.155132	0.427566	2.653403
H	-3.255107	-0.624619	1.986702
H	-2.552985	-0.874409	-2.899077
H	-3.399104	0.658708	-2.772518
H	-1.683304	0.632345	-3.168002
H	3.929218	3.335082	-1.557210
H	4.605350	2.856536	0.008271
H	5.447925	2.444281	-1.483738
H	-4.688102	-2.313582	1.367579
H	-6.208887	-2.021364	0.520915
H	-5.488445	-0.723700	1.475492

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	1.762114
S1	C19	1.799874
P2	O5	1.482507
P2	O3	1.624013
P2	O4	1.597020
P2	N6	1.633023
O3	C10	1.381087
O4	C13	1.443796
N6	C7	1.466117
N6	H21	1.012035
C7	C8	1.520101
C7	C9	1.521811
C7	H20	1.090791
C8	H23	1.092304
C8	H24	1.089719
C8	H22	1.090347
C9	H25	1.090193
C9	H26	1.090530
C9	H27	1.092079
C10	C12	1.386434
C10	C14	1.381502
C11	C12	1.388738
C11	C17	1.497626
C11	C15	1.405241
C12	H28	1.083184
C13	C18	1.508206
C13	H30	1.089133
C13	H29	1.092481
C14	C16	1.387377
C14	H31	1.082338
C15	C16	1.391484
C16	H32	1.080817
C17	H35	1.088593
C17	H34	1.092244
C17	H33	1.092260
C18	H37	1.089937
C18	H36	1.089967
C18	H38	1.090283
C19	H40	1.088860
C19	H39	1.088590
C19	H41	1.088602

Solvation input


CPCM Dielectric	-0.04156704Eh
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	-1528.84390728	Eh
Nuclear Repulsion	1863.23223685	Eh
Electronic Energy	-3392.07614413	Eh
One Electron Energy	-5802.16336821	Eh
Two Electron Energy	2410.08722408	Eh
Potential Energy	-3052.54559734	Eh
Kinetic Energy	1523.70169006	Eh
Virial Ratio	2.00337482
Dispersion correction	-0.021536326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39944	-6.14784	-0.74840
y	-12.71273	10.26576	-2.44697
z	-9.94145	8.52461	-1.41684
μ [Debye]			7.43457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84390728	Eh
Final Single Point Energy	-1528.8654436
CPCM Dielectric	-0.04156704	Eh
Nuclear Repulsion	1863.23223685	Eh
Dispersion correction	-0.021536326	Eh

Report data

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