Fenamiphos_CONF117_octanol

Title:	Fenamiphos_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383664
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_CONF117_octanol
S	-4.721478	-1.173746	-0.145785
P	1.938899	0.872877	0.482036
O	0.507578	1.578405	0.168949
O	2.789319	2.140133	0.012241
O	2.136406	0.438721	1.885967
N	2.141707	-0.326723	-0.610201
C	2.275550	-1.755499	-0.325949
C	3.610384	-2.271314	-0.841978
C	1.110607	-2.532467	-0.919952
C	-0.678209	0.891330	0.084852
C	-2.273605	-0.722065	0.915876
C	-1.040493	-0.086972	1.000953
C	4.114222	2.386768	0.514403
C	-1.547453	1.244291	-0.931562
C	-3.162380	-0.351749	-0.105790
C	-2.786060	0.627125	-1.019788
C	-2.638459	-1.779191	1.912280
C	5.122996	1.341973	0.102357
C	-5.610495	-0.333443	-1.464056
H	2.253382	-1.868539	0.758435
H	2.075370	-0.086794	-1.591714
H	4.444356	-1.738193	-0.384427
H	3.727832	-3.332616	-0.617785
H	3.686132	-2.151330	-1.925247
H	1.088651	-2.437860	-2.008220
H	0.156367	-2.176958	-0.530143
H	1.195573	-3.593866	-0.682611
H	-0.373186	-0.359066	1.809254
H	4.386708	3.358757	0.104294
H	4.079940	2.485610	1.600821
H	-1.270006	2.005187	-1.649889
H	-3.448792	0.925244	-1.820349
H	-2.848055	-2.735800	1.427878
H	-1.830846	-1.942829	2.624144
H	-3.530504	-1.507676	2.481283
H	5.137097	1.197524	-0.977708
H	6.115584	1.676015	0.406805
H	4.942567	0.380176	0.582816
H	-5.153076	-0.489592	-2.439931
H	-5.718035	0.733063	-1.269670
H	-6.605965	-0.775838	-1.482609

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	1.762971
S1	C19	1.798416
P2	O5	1.482742
P2	O4	1.596828
P2	N6	1.634978
P2	O3	1.626184
O3	C10	1.373039
O4	C13	1.438181
N6	C7	1.462913
N6	H21	1.012588
C7	H20	1.090485
C7	C8	1.521227
C7	C9	1.521056
C8	H23	1.091063
C8	H24	1.092523
C8	H22	1.090450
C9	H25	1.092593
C9	H27	1.090925
C9	H26	1.090372
C10	C14	1.383208
C10	C12	1.388368
C11	C15	1.403872
C11	C17	1.497817
C11	C12	1.389657
C12	H28	1.082905
C13	H30	1.091444
C13	C18	1.509637
C13	H29	1.089587
C14	C16	1.386660
C14	H31	1.082559
C15	C16	1.391116
C16	H32	1.081197
C17	H33	1.092555
C17	H34	1.088929
C17	H35	1.092350
C18	H38	1.090160
C18	H37	1.090644
C18	H36	1.089773
C19	H40	1.089397
C19	H39	1.089012
C19	H41	1.089504

Solvation input


CPCM Dielectric	-0.02970257Eh
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	-1528.85241799	Eh
Nuclear Repulsion	1834.38310309	Eh
Electronic Energy	-3363.23552108	Eh
One Electron Energy	-5744.99978286	Eh
Two Electron Energy	2381.76426178	Eh
Potential Energy	-3052.55759015	Eh
Kinetic Energy	1523.70517216	Eh
Virial Ratio	2.00337811
Dispersion correction	-0.020135869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.48537	-10.24065	0.24472
y	-12.26653	11.83389	-0.43264
z	-6.69424	4.51388	-2.18037
μ [Debye]			5.68423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85241799	Eh
Final Single Point Energy	-1528.87255385
CPCM Dielectric	-0.02970257	Eh
Nuclear Repulsion	1834.38310309	Eh
Dispersion correction	-0.020135869	Eh

Report data

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