Fenamiphos_CONF225_octanol

Title:	Fenamiphos_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383644
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_CONF225_octanol
S	-4.770207	0.618775	-0.360352
P	2.081225	0.139181	0.882177
O	0.795801	-0.844828	1.018502
O	1.738460	0.770332	-0.547360
O	2.262103	1.105060	1.991005
N	3.311913	-0.920414	0.736664
C	3.503820	-1.871405	-0.356491
C	3.884727	-3.230968	0.208125
C	4.536899	-1.362949	-1.352047
C	-0.486653	-0.439010	0.727721
C	-2.582352	-0.978864	-0.348689
C	-1.271245	-1.299905	-0.024587
C	2.101496	2.106582	-0.930967
C	-1.005130	0.764099	1.173761
C	-3.106703	0.248129	0.092142
C	-2.311368	1.101428	0.848358
C	-3.408311	-1.922521	-1.167608
C	1.085177	2.604949	-1.927165
C	-5.018879	2.281241	0.281093
H	2.546454	-1.975189	-0.872860
H	4.115313	-0.751890	1.327162
H	4.832855	-3.179326	0.749188
H	3.122487	-3.599667	0.895288
H	3.999712	-3.963005	-0.592449
H	4.654486	-2.061754	-2.181784
H	5.513076	-1.244037	-0.876261
H	4.244616	-0.397715	-1.767751
H	-0.851586	-2.238321	-0.368101
H	2.128494	2.756771	-0.054451
H	3.103525	2.088790	-1.366469
H	-0.417451	1.443152	1.777722
H	-2.692546	2.049500	1.201581
H	-4.307200	-2.241459	-0.634191
H	-3.737812	-1.461586	-2.101985
H	-2.843915	-2.818244	-1.423507
H	0.085984	2.642184	-1.490326
H	1.351357	3.615222	-2.240390
H	1.051687	1.978017	-2.819025
H	-4.322361	2.995714	-0.155639
H	-4.958921	2.319340	1.367812
H	-6.028138	2.567852	-0.012472

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	1.799189
S1	C15	1.763342
P2	O4	1.599817
P2	O5	1.481600
P2	N6	1.630493
P2	O3	1.624553
O3	C10	1.376201
O4	C13	1.436842
N6	H21	1.011207
N6	C7	1.461575
C7	C8	1.520623
C7	C9	1.522140
C7	H20	1.092684
C8	H22	1.092869
C8	H23	1.090478
C8	H24	1.090880
C9	H26	1.092444
C9	H25	1.091155
C9	H27	1.090833
C10	C12	1.386612
C10	C14	1.383922
C11	C15	1.405271
C11	C12	1.388204
C11	C17	1.497773
C12	H28	1.083854
C13	H29	1.091675
C13	H30	1.092722
C13	C18	1.507874
C14	C16	1.387781
C14	H31	1.082242
C15	C16	1.390158
C16	H32	1.081158
C17	H35	1.089195
C17	H34	1.092745
C17	H33	1.092820
C18	H38	1.090678
C18	H37	1.090694
C18	H36	1.091147
C19	H39	1.089194
C19	H41	1.089463
C19	H40	1.089038

Solvation input


CPCM Dielectric	-0.02973178Eh
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	-1528.85491093	Eh
Nuclear Repulsion	1827.35767429	Eh
Electronic Energy	-3356.21258523	Eh
One Electron Energy	-5730.98828497	Eh
Two Electron Energy	2374.77569975	Eh
Potential Energy	-3052.54920200	Eh
Kinetic Energy	1523.69429107	Eh
Virial Ratio	2.00338691
Dispersion correction	-0.019049808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.54122	-8.02232	0.51890
y	-1.66280	1.73143	0.06863
z	-12.98618	11.32126	-1.66491
μ [Debye]			4.43608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85491093	Eh
Final Single Point Energy	-1528.87396074
CPCM Dielectric	-0.02973178	Eh
Nuclear Repulsion	1827.35767429	Eh
Dispersion correction	-0.019049808	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License