Fenamiphos_CONF668_octanol

Title:	Fenamiphos_CONF668_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383588
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_CONF668_octanol
S	-4.790013	0.792356	0.627467
P	2.043069	-0.140008	-0.038069
O	0.746485	-0.646862	-0.888526
O	2.165092	1.394161	-0.459880
O	1.911599	-0.407983	1.413358
N	3.307702	-0.852268	-0.798329
C	3.537085	-2.305552	-0.731201
C	4.335878	-2.675102	0.508422
C	4.251633	-2.739803	-1.999389
C	-0.530653	-0.282624	-0.522922
C	-2.430238	-0.494384	0.952475
C	-1.129642	-0.830205	0.602349
C	2.184779	2.457395	0.513143
C	-1.225537	0.606833	-1.320396
C	-3.139998	0.406330	0.140232
C	-2.530225	0.943265	-0.988978
C	-3.053032	-1.090133	2.177394
C	0.790856	2.898381	0.884670
C	-5.378562	1.860437	-0.696082
H	2.575663	-2.828803	-0.693401
H	3.615765	-0.409755	-1.654536
H	3.819031	-2.382672	1.421929
H	4.493545	-3.753872	0.551028
H	5.313189	-2.188878	0.500351
H	4.426735	-3.815417	-1.986382
H	5.221569	-2.245686	-2.091517
H	3.664588	-2.509826	-2.890054
H	-0.586066	-1.540516	1.212383
H	2.748340	2.152908	1.396727
H	2.733570	3.269454	0.037719
H	-0.761822	1.032788	-2.201045
H	-3.057341	1.637386	-1.628491
H	-2.360490	-1.763526	2.680278
H	-3.343291	-0.320737	2.897098
H	-3.954012	-1.660586	1.938957
H	0.224175	3.216573	0.009166
H	0.235740	2.107637	1.390919
H	0.854873	3.747373	1.567129
H	-4.821544	2.794366	-0.753297
H	-6.413260	2.097327	-0.450923
H	-5.365128	1.358724	-1.662706

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	1.799714
S1	C15	1.763225
P2	O3	1.631352
P2	N6	1.638477
P2	O4	1.595772
P2	O5	1.481801
O3	C10	1.377468
O4	C13	1.441398
N6	H21	1.011835
N6	C7	1.472806
C7	H20	1.095241
C7	C9	1.519030
C7	C8	1.520297
C8	H23	1.091063
C8	H22	1.089560
C8	H24	1.091612
C9	H26	1.092435
C9	H25	1.089851
C9	H27	1.091236
C10	C14	1.382014
C10	C12	1.387396
C11	C15	1.405270
C11	C12	1.388133
C11	C17	1.497737
C12	H28	1.082662
C13	H29	1.091345
C13	C18	1.508483
C13	H30	1.089330
C14	C16	1.387528
C14	H31	1.082595
C15	C16	1.391128
C16	H32	1.081033
C17	H33	1.089020
C17	H34	1.092792
C17	H35	1.092719
C18	H38	1.091163
C18	H36	1.090358
C18	H37	1.090742
C19	H39	1.088929
C19	H40	1.089413
C19	H41	1.089155

Solvation input


CPCM Dielectric	-0.02842677Eh
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	-1528.85282865	Eh
Nuclear Repulsion	1827.84839289	Eh
Electronic Energy	-3356.70122154	Eh
One Electron Energy	-5732.41748288	Eh
Two Electron Energy	2375.71626135	Eh
Potential Energy	-3052.55192719	Eh
Kinetic Energy	1523.69909854	Eh
Virial Ratio	2.00338238
Dispersion correction	-0.019198752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70052	-7.55160	0.14893
y	-1.62155	2.47418	0.85263
z	-0.54131	-1.13151	-1.67282
μ [Debye]			4.78741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85282865	Eh
Final Single Point Energy	-1528.8720274
CPCM Dielectric	-0.02842677	Eh
Nuclear Repulsion	1827.84839289	Eh
Dispersion correction	-0.019198752	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License