Fenamiphos_CONF328_octanol

Title:	Fenamiphos_CONF328_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383627
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_CONF328_octanol
S	-4.975922	0.962201	-0.336089
P	1.987131	0.146286	0.562950
O	0.695605	-0.684355	0.028499
O	2.279904	1.007495	-0.750402
O	1.753001	0.901426	1.813272
N	3.183098	-0.960292	0.666591
C	3.618937	-1.853868	-0.409550
C	3.030948	-3.247619	-0.242677
C	5.138360	-1.886385	-0.457816
C	-0.592846	-0.235925	-0.052857
C	-2.909690	-0.901500	-0.304656
C	-1.560053	-1.219564	-0.209231
C	3.301606	2.023327	-0.723255
C	-0.956668	1.101693	0.003250
C	-3.282193	0.448012	-0.220162
C	-2.302282	1.423579	-0.078654
C	-3.910823	-2.002676	-0.468811
C	2.721788	3.377870	-0.395633
C	-5.567208	0.560343	1.328684
H	3.257577	-1.433209	-1.350304
H	3.400179	-1.279247	1.602860
H	1.941118	-3.223343	-0.235405
H	3.344173	-3.899131	-1.059582
H	3.365959	-3.703497	0.691866
H	5.548545	-0.889497	-0.622830
H	5.485543	-2.531161	-1.266226
H	5.553312	-2.273095	0.475870
H	-1.249588	-2.256635	-0.264388
H	4.092591	1.755767	-0.017365
H	3.744160	2.020927	-1.718929
H	-0.232935	1.897770	0.107249
H	-2.592834	2.464744	-0.024757
H	-4.716833	-1.717889	-1.143961
H	-3.439637	-2.904992	-0.856695
H	-4.370774	-2.263892	0.486793
H	3.508623	4.130652	-0.461288
H	1.936734	3.656401	-1.099325
H	2.314466	3.411615	0.614457
H	-5.014869	1.115313	2.084876
H	-5.498841	-0.506402	1.534894
H	-6.615715	0.853039	1.379060

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	1.773851
S1	C19	1.811789
P2	N6	1.632665
P2	O4	1.597589
P2	O3	1.625928
P2	O5	1.479310
O3	C10	1.366680
O4	C13	1.441016
N6	H21	1.012648
N6	C7	1.465098
C7	C8	1.521880
C7	C9	1.520537
C7	H20	1.092041
C8	H22	1.090125
C8	H24	1.092441
C8	H23	1.090831
C9	H26	1.090779
C9	H27	1.092474
C9	H25	1.090535
C10	C12	1.388340
C10	C14	1.387349
C11	C15	1.402526
C11	C12	1.389889
C11	C17	1.497265
C12	H28	1.083950
C13	H30	1.089599
C13	C18	1.509408
C13	H29	1.093401
C14	H31	1.080900
C14	C16	1.386000
C15	C16	1.389957
C16	H32	1.082289
C17	H34	1.089332
C17	H33	1.089304
C17	H35	1.092231
C18	H37	1.090446
C18	H36	1.090917
C18	H38	1.089648
C19	H39	1.088529
C19	H41	1.089759
C19	H40	1.088642

Solvation input


CPCM Dielectric	-0.02890044Eh
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	-1528.85274266	Eh
Nuclear Repulsion	1805.97105891	Eh
Electronic Energy	-3334.82380157	Eh
One Electron Energy	-5688.15411547	Eh
Two Electron Energy	2353.33031390	Eh
Potential Energy	-3052.56254611	Eh
Kinetic Energy	1523.70980345	Eh
Virial Ratio	2.00337527
Dispersion correction	-0.019225625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.57135	-10.11254	1.45880
y	-7.57274	6.33823	-1.23451
z	-1.90471	1.38805	-0.51666
μ [Debye]			5.03190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85274266	Eh
Final Single Point Energy	-1528.87196828
CPCM Dielectric	-0.02890044	Eh
Nuclear Repulsion	1805.97105891	Eh
Dispersion correction	-0.019225625	Eh

Report data

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