Fenamiphos_CONF44_water

Title:	Fenamiphos_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383523
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_CONF44_water
S	-4.712664	-1.116256	0.204276
P	1.921505	1.149476	0.250227
O	0.681741	1.102931	-0.796170
O	3.032746	1.390688	-0.872925
O	1.845812	2.199599	1.296986
N	2.019587	-0.359964	0.864661
C	2.117476	-1.594859	0.085559
C	1.097401	-2.604485	0.588987
C	3.531476	-2.153102	0.126600
C	-0.561278	0.599271	-0.475941
C	-2.509394	-0.585768	-1.276419
C	-1.238460	-0.069291	-1.485364
C	4.195197	2.196691	-0.604081
C	-1.145879	0.758819	0.768193
C	-3.099808	-0.437190	-0.009760
C	-2.409850	0.231165	0.994776
C	-3.231621	-1.282701	-2.387842
C	5.150122	1.558364	0.376002
C	-5.114395	-0.717731	1.913266
H	1.872758	-1.351087	-0.950711
H	2.267732	-0.435199	1.842575
H	1.291970	-2.867467	1.630947
H	0.082574	-2.210444	0.521768
H	1.143148	-3.521497	0.000942
H	4.250737	-1.435229	-0.268941
H	3.604435	-3.064897	-0.467027
H	3.823001	-2.396489	1.150547
H	-0.769764	-0.185095	-2.455530
H	4.674559	2.326985	-1.572904
H	3.883729	3.183268	-0.256594
H	-0.648845	1.294084	1.566000
H	-2.843515	0.363000	1.976031
H	-4.158313	-0.765103	-2.647215
H	-2.617217	-1.331243	-3.284990
H	-3.503574	-2.304990	-2.115649
H	4.720832	1.469439	1.374712
H	5.466298	0.569608	0.043321
H	6.039676	2.183475	0.458013
H	-6.113990	-1.113957	2.086317
H	-5.138644	0.356686	2.087588
H	-4.431835	-1.192756	2.615918

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	1.763022
S1	C19	1.800238
P2	O5	1.484652
P2	O4	1.598284
P2	N6	1.632654
P2	O3	1.623000
O3	C10	1.378882
O4	C13	1.439865
N6	H21	1.011707
N6	C7	1.463403
C7	C8	1.520966
C7	C9	1.520762
C7	H20	1.092322
C8	H22	1.092107
C8	H24	1.090321
C8	H23	1.090716
C9	H27	1.092104
C9	H25	1.090473
C9	H26	1.090452
C10	C14	1.383865
C10	C12	1.387258
C11	C15	1.405379
C11	C17	1.497527
C11	C12	1.387689
C12	H28	1.083655
C13	H29	1.088753
C13	H30	1.091372
C13	C18	1.509936
C14	C16	1.388302
C14	H31	1.081687
C15	C16	1.389904
C16	H32	1.080883
C17	H34	1.088450
C17	H33	1.092676
C17	H35	1.092301
C18	H37	1.090084
C18	H38	1.090319
C18	H36	1.090697
C19	H41	1.088695
C19	H39	1.089097
C19	H40	1.088737

Solvation input


CPCM Dielectric	-0.03623686Eh
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	-1528.84418448	Eh
Nuclear Repulsion	1840.15881057	Eh
Electronic Energy	-3369.00299504	Eh
One Electron Energy	-5756.56648248	Eh
Two Electron Energy	2387.56348743	Eh
Potential Energy	-3052.54853423	Eh
Kinetic Energy	1523.70434975	Eh
Virial Ratio	2.00337325
Dispersion correction	-0.020386966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61066	-9.88689	0.72377
y	-13.11421	11.28161	-1.83260
z	2.43136	-2.18105	0.25032
μ [Debye]			5.04848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84418448	Eh
Final Single Point Energy	-1528.86457144
CPCM Dielectric	-0.03623686	Eh
Nuclear Repulsion	1840.15881057	Eh
Dispersion correction	-0.020386966	Eh

Report data

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