Fenamiphos_CONF265_water

Title:	Fenamiphos_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383550
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_CONF265_water
S	-4.817114	-1.007804	0.014210
P	2.011992	0.707951	0.287498
O	0.592809	1.384431	-0.128841
O	2.863132	1.934963	-0.266962
O	2.145857	0.403936	1.734850
N	2.311103	-0.576294	-0.675057
C	2.334950	-1.980543	-0.261808
C	3.669426	-2.607189	-0.634695
C	1.169693	-2.744375	-0.871655
C	-0.633254	0.764875	-0.101273
C	-2.259075	-0.740157	0.859840
C	-0.981542	-0.193276	0.841384
C	4.265660	2.049419	0.041853
C	-1.558209	1.180732	-1.042990
C	-3.203440	-0.302557	-0.081562
C	-2.839121	0.651690	-1.026240
C	-2.613139	-1.772253	1.885636
C	4.481601	2.967380	1.220021
C	-5.728001	-0.143727	-1.276391
H	2.235268	-1.998226	0.823754
H	2.335105	-0.422509	-1.675904
H	3.707785	-3.648776	-0.314141
H	3.821896	-2.586381	-1.716038
H	4.498985	-2.078241	-0.164837
H	1.186097	-3.786977	-0.552750
H	1.221295	-2.729124	-1.962588
H	0.213350	-2.314931	-0.571752
H	-0.271011	-0.518396	1.590785
H	4.705543	1.065891	0.224489
H	4.733751	2.450354	-0.855904
H	-1.287453	1.924006	-1.781944
H	-3.545813	1.000999	-1.766040
H	-2.932664	-2.707691	1.420857
H	-1.763033	-1.996342	2.527480
H	-3.433172	-1.438252	2.525547
H	5.550700	3.102052	1.384089
H	4.045438	3.950285	1.040223
H	4.050763	2.557879	2.133297
H	-6.744289	-0.532604	-1.236073
H	-5.324357	-0.343728	-2.267299
H	-5.765362	0.929972	-1.099867

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	1.763658
S1	C19	1.800554
P2	O5	1.484982
P2	O4	1.592929
P2	N6	1.632564
P2	O3	1.626359
O3	C10	1.373987
O4	C13	1.440678
N6	H21	1.012877
N6	C7	1.463987
C7	C9	1.520913
C7	H20	1.090272
C7	C8	1.520709
C8	H23	1.092238
C8	H22	1.090472
C8	H24	1.090285
C9	H25	1.090407
C9	H26	1.092259
C9	H27	1.090393
C10	C14	1.383947
C10	C12	1.388510
C11	C15	1.403409
C11	C17	1.497612
C11	C12	1.389788
C12	H28	1.082663
C13	H29	1.092786
C13	H30	1.088956
C13	C18	1.509093
C14	C16	1.385966
C14	H31	1.082505
C15	C16	1.391306
C16	H32	1.081080
C17	H33	1.092319
C17	H34	1.088513
C17	H35	1.092473
C18	H36	1.089967
C18	H37	1.090260
C18	H38	1.089672
C19	H41	1.088754
C19	H40	1.088498
C19	H39	1.088895

Solvation input


CPCM Dielectric	-0.03685985Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84322521	Eh
Nuclear Repulsion	1820.44799860	Eh
Electronic Energy	-3349.29122382	Eh
One Electron Energy	-5717.31935367	Eh
Two Electron Energy	2368.02812986	Eh
Potential Energy	-3052.54743241	Eh
Kinetic Energy	1523.70420720	Eh
Virial Ratio	2.00337271
Dispersion correction	-0.019212334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34427	-9.01432	0.32995
y	-9.81469	9.16155	-0.65314
z	-3.28250	0.98314	-2.29937
μ [Debye]			6.13334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84322521	Eh
Final Single Point Energy	-1528.86243755
CPCM Dielectric	-0.03685985	Eh
Nuclear Repulsion	1820.4479986	Eh
Dispersion correction	-0.019212334	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License