Fenamiphos_CONF366_octanol

Title:	Fenamiphos_CONF366_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383618
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_CONF366_octanol
S	-4.378440	-0.757414	-0.885161
P	2.216381	0.558533	0.934101
O	0.762715	1.212888	1.280676
O	2.446085	0.945060	-0.599991
O	3.183770	1.091285	1.918851
N	2.071712	-1.068953	0.894825
C	1.587976	-1.905453	-0.207605
C	0.832010	-3.095326	0.361493
C	2.729343	-2.355203	-1.109632
C	-0.417632	0.722851	0.772146
C	-2.080545	0.671085	-0.979235
C	-0.870250	1.129442	-0.475085
C	2.660944	2.313688	-0.997861
C	-1.173055	-0.144735	1.538532
C	-2.847731	-0.212382	-0.200953
C	-2.386591	-0.607096	1.050578
C	-2.551956	1.120194	-2.328403
C	4.135001	2.612691	-1.117690
C	-5.046503	-1.842583	0.385366
H	0.888553	-1.308563	-0.796077
H	2.633814	-1.553476	1.583322
H	0.442879	-3.720809	-0.442573
H	1.486176	-3.717465	0.977121
H	-0.010074	-2.775243	0.975479
H	3.258877	-1.506027	-1.541261
H	2.352829	-2.966039	-1.931694
H	3.451800	-2.956198	-0.552705
H	-0.284649	1.824748	-1.064582
H	2.163042	2.426077	-1.960837
H	2.179401	3.004381	-0.301420
H	-0.826175	-0.456615	2.515372
H	-2.961619	-1.282774	1.668242
H	-1.836679	1.801025	-2.787683
H	-2.687968	0.276630	-3.009537
H	-3.510992	1.640546	-2.269657
H	4.640837	2.537577	-0.155175
H	4.622159	1.936928	-1.821424
H	4.268145	3.630484	-1.486942
H	-4.403542	-2.701637	0.571120
H	-5.996915	-2.207690	-0.002150
H	-5.240773	-1.314271	1.317789

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	1.763029
S1	C19	1.799483
P2	O3	1.631392
P2	O5	1.479662
P2	O4	1.598626
P2	N6	1.634375
O3	C10	1.375485
O4	C13	1.441391
N6	C7	1.465976
N6	H21	1.012299
C7	C8	1.520248
C7	C9	1.522710
C7	H20	1.091682
C8	H23	1.092698
C8	H24	1.090201
C8	H22	1.090493
C9	H25	1.089867
C9	H27	1.092386
C9	H26	1.091178
C10	C12	1.387719
C10	C14	1.382287
C11	C15	1.405280
C11	C12	1.388910
C11	C17	1.498059
C12	H28	1.083460
C13	H30	1.092690
C13	C18	1.508843
C13	H29	1.089890
C14	C16	1.387280
C14	H31	1.082502
C15	C16	1.390963
C16	H32	1.081067
C17	H33	1.089078
C17	H35	1.092688
C17	H34	1.092723
C18	H38	1.090861
C18	H37	1.090514
C18	H36	1.089930
C19	H39	1.088980
C19	H40	1.089383
C19	H41	1.089159

Solvation input


CPCM Dielectric	-0.03219552Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85331527	Eh
Nuclear Repulsion	1863.71492336	Eh
Electronic Energy	-3392.56823863	Eh
One Electron Energy	-5803.07470461	Eh
Two Electron Energy	2410.50646598	Eh
Potential Energy	-3052.54230438	Eh
Kinetic Energy	1523.68898911	Eh
Virial Ratio	2.00338936
Dispersion correction	-0.021023442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65858	-3.93623	-1.27765
y	-9.33638	7.90406	-1.43231
z	-10.91375	9.51240	-1.40135
μ [Debye]			6.04055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85331527	Eh
Final Single Point Energy	-1528.87433871
CPCM Dielectric	-0.03219552	Eh
Nuclear Repulsion	1863.71492336	Eh
Dispersion correction	-0.021023442	Eh

Report data

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