Fenamiphos_CONF132_water

Title:	Fenamiphos_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383562
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_CONF132_water
S	-4.885028	0.563045	-0.370861
P	2.025374	0.113881	0.910401
O	0.728044	-0.860870	0.860461
O	1.763976	0.919260	-0.441402
O	2.122576	0.929366	2.146840
N	3.316970	-0.850795	0.666674
C	3.512325	-1.732528	-0.487892
C	3.119059	-3.166569	-0.168388
C	4.956587	-1.641606	-0.951901
C	-0.564247	-0.449603	0.610986
C	-2.720452	-1.065863	-0.293745
C	-1.397445	-1.371616	-0.005944
C	2.611210	2.019052	-0.828909
C	-1.048445	0.798371	0.962519
C	-3.207179	0.209519	0.038584
C	-2.365735	1.120529	0.666301
C	-3.600859	-2.082587	-0.952864
C	1.762277	3.060571	-1.510089
C	-5.082425	2.279094	0.133353
H	2.871483	-1.365362	-1.291900
H	3.844371	-1.106309	1.492425
H	3.728296	-3.564036	0.646186
H	2.071664	-3.240194	0.124401
H	3.268669	-3.806971	-1.038285
H	5.118546	-2.276061	-1.823631
H	5.640007	-1.974051	-0.167510
H	5.221651	-0.619821	-1.224024
H	-1.008027	-2.348025	-0.269432
H	3.110606	2.444851	0.043858
H	3.380799	1.635424	-1.500866
H	-0.434173	1.528822	1.471510
H	-2.718334	2.104085	0.942703
H	-4.469309	-2.323138	-0.335511
H	-3.981361	-1.725109	-1.912349
H	-3.059739	-3.009268	-1.136139
H	1.258724	2.655423	-2.388045
H	1.010710	3.466020	-0.832466
H	2.396973	3.883179	-1.839583
H	-4.403621	2.940548	-0.402535
H	-4.957554	2.409179	1.206829
H	-6.103589	2.553414	-0.126864

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	C19	1.799450
S1	C15	1.762896
P2	N6	1.630406
P2	O5	1.484333
P2	O4	1.595097
P2	O3	1.623483
O3	C10	1.378911
O4	C13	1.441357
N6	H21	1.012573
N6	C7	1.465824
C7	C8	1.520926
C7	C9	1.519692
C7	H20	1.091750
C8	H23	1.090038
C8	H22	1.092099
C8	H24	1.090513
C9	H25	1.090265
C9	H26	1.092178
C9	H27	1.090117
C10	C12	1.387418
C10	C14	1.384002
C11	C17	1.497759
C11	C15	1.404972
C11	C12	1.388042
C12	H28	1.083719
C13	H29	1.091981
C13	H30	1.091313
C13	C18	1.506471
C14	C16	1.388086
C14	H31	1.081647
C15	C16	1.389963
C16	H32	1.080790
C17	H35	1.088641
C17	H34	1.092330
C17	H33	1.092335
C18	H36	1.090191
C18	H38	1.089995
C18	H37	1.090144
C19	H39	1.088794
C19	H41	1.088917
C19	H40	1.088515

Solvation input


CPCM Dielectric	-0.03752973Eh
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	-1528.84577752	Eh
Nuclear Repulsion	1817.61224069	Eh
Electronic Energy	-3346.45801821	Eh
One Electron Energy	-5711.64261751	Eh
Two Electron Energy	2365.18459931	Eh
Potential Energy	-3052.54865698	Eh
Kinetic Energy	1523.70287946	Eh
Virial Ratio	2.00337526
Dispersion correction	-0.018740688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13173	-9.31961	0.81212
y	-1.69982	1.54471	-0.15511
z	-11.96536	10.17204	-1.79332
μ [Debye]			5.01939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84577752	Eh
Final Single Point Energy	-1528.8645182
CPCM Dielectric	-0.03752973	Eh
Nuclear Repulsion	1817.61224069	Eh
Dispersion correction	-0.018740688	Eh

Report data

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