Fenamiphos_CONF672_octanol

Title:	Fenamiphos_CONF672_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383587
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_CONF672_octanol
S	-4.776001	0.855147	0.249842
P	2.100166	-0.109601	0.110132
O	0.822936	-0.881482	-0.543510
O	2.282775	1.191390	-0.797049
O	1.919531	0.155653	1.557130
N	3.371757	-1.042676	-0.353777
C	3.442716	-2.497513	-0.159223
C	3.085598	-2.894187	1.263614
C	4.850560	-2.949146	-0.508359
C	-0.469069	-0.468882	-0.301134
C	-2.484536	0.551168	-1.157607
C	-1.165494	0.152351	-1.326530
C	2.230149	2.527009	-0.258138
C	-1.078649	-0.700291	0.918131
C	-3.103499	0.325059	0.083124
C	-2.394703	-0.301805	1.103066
C	-3.220796	1.211113	-2.282508
C	0.818183	3.051829	-0.187927
C	-5.168561	0.476691	1.964059
H	2.744397	-2.996878	-0.840930
H	3.814086	-0.734871	-1.211140
H	3.229109	-3.968272	1.384845
H	3.722605	-2.385559	1.988767
H	2.044895	-2.685820	1.512848
H	5.583260	-2.513850	0.173581
H	5.122660	-2.664507	-1.526922
H	4.926115	-4.034677	-0.441126
H	-0.675532	0.323618	-2.277787
H	2.708971	2.557904	0.721814
H	2.832332	3.130605	-0.936756
H	-0.551632	-1.198548	1.720476
H	-2.852853	-0.493123	2.063284
H	-2.585061	1.312622	-3.160819
H	-4.102829	0.638294	-2.579084
H	-3.567186	2.210449	-2.008403
H	0.335597	3.037451	-1.165496
H	0.206269	2.482448	0.512816
H	0.839542	4.086875	0.157158
H	-4.523935	1.012847	2.659379
H	-5.130944	-0.591901	2.171559
H	-6.192199	0.815491	2.120314

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	1.762399
S1	C19	1.798853
P2	N6	1.644015
P2	O5	1.482158
P2	O4	1.596528
P2	O3	1.629222
O3	C10	1.377774
O4	C13	1.441205
N6	H21	1.012655
N6	C7	1.469502
C7	C9	1.519175
C7	H20	1.096239
C7	C8	1.519654
C8	H22	1.090390
C8	H24	1.090228
C8	H23	1.091021
C9	H25	1.091501
C9	H26	1.092029
C9	H27	1.090232
C10	C14	1.382659
C10	C12	1.386497
C11	C17	1.497668
C11	C15	1.404868
C11	C12	1.388331
C12	H28	1.083644
C13	C18	1.507983
C13	H29	1.091115
C13	H30	1.089713
C14	C16	1.387440
C14	H31	1.081556
C15	C16	1.391270
C16	H32	1.080982
C17	H33	1.088987
C17	H35	1.092608
C17	H34	1.092731
C18	H38	1.091265
C18	H36	1.090292
C18	H37	1.090722
C19	H40	1.089202
C19	H39	1.089255
C19	H41	1.089512

Solvation input


CPCM Dielectric	-0.02946768Eh
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	-1528.85258045	Eh
Nuclear Repulsion	1833.93026346	Eh
Electronic Energy	-3362.78284391	Eh
One Electron Energy	-5744.49565114	Eh
Two Electron Energy	2381.71280723	Eh
Potential Energy	-3052.54861232	Eh
Kinetic Energy	1523.69603187	Eh
Virial Ratio	2.00338424
Dispersion correction	-0.019561487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.33947	-6.15499	0.18448
y	-2.15796	2.12523	-0.03274
z	0.81931	-1.70950	-0.89020
μ [Debye]			2.31228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85258045	Eh
Final Single Point Energy	-1528.87214193
CPCM Dielectric	-0.02946768	Eh
Nuclear Repulsion	1833.93026346	Eh
Dispersion correction	-0.019561487	Eh

Report data

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