Fenamiphos_CONF49_water

Title:	Fenamiphos_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383519
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_CONF49_water
S	-4.873456	-0.635404	0.067505
P	2.083583	0.409739	0.586188
O	0.837707	0.883549	-0.344224
O	3.243129	1.199257	-0.174762
O	1.922903	0.725536	2.027825
N	2.295815	-1.172845	0.264213
C	2.454201	-1.755724	-1.072215
C	1.614357	-3.018344	-1.176500
C	3.918422	-2.023153	-1.383376
C	-0.475925	0.500201	-0.206905
C	-2.291381	-0.664323	0.882447
C	-0.945811	-0.320136	0.810097
C	3.385234	2.632438	-0.052932
C	-1.353446	0.986760	-1.160951
C	-3.180326	-0.168877	-0.083103
C	-2.697253	0.654558	-1.095059
C	-2.769936	-1.552657	1.989934
C	4.363821	2.991517	1.036975
C	-5.657650	0.172015	-1.335669
H	2.070653	-1.031049	-1.793111
H	2.654406	-1.737313	1.024059
H	1.943583	-3.766754	-0.452441
H	0.560636	-2.806885	-0.992853
H	1.702982	-3.456161	-2.171177
H	4.341420	-2.739475	-0.675823
H	4.508259	-1.107847	-1.333112
H	4.029054	-2.439365	-2.385308
H	-0.286964	-0.711081	1.573560
H	3.741871	2.973568	-1.023591
H	2.415938	3.104054	0.121860
H	-0.994922	1.627206	-1.956462
H	-3.357599	1.053104	-1.852542
H	-3.522297	-1.057094	2.607532
H	-3.226139	-2.467029	1.604319
H	-1.947676	-1.843721	2.641186
H	4.000686	2.694874	2.020383
H	5.335937	2.528003	0.868175
H	4.507380	4.072593	1.046299
H	-5.259498	-0.180300	-2.285799
H	-5.580771	1.256635	-1.280744
H	-6.711465	-0.098090	-1.286334

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	1.762674
S1	C19	1.798828
P2	O4	1.595911
P2	O5	1.484541
P2	N6	1.628890
P2	O3	1.625537
O3	C10	1.375297
O4	C13	1.445353
N6	C7	1.466586
N6	H21	1.012214
C7	C8	1.520007
C7	C9	1.520619
C7	H20	1.091766
C8	H24	1.090376
C8	H22	1.092140
C8	H23	1.090307
C9	H26	1.090055
C9	H27	1.090568
C9	H25	1.092097
C10	C14	1.384553
C10	C12	1.388538
C11	C15	1.402846
C11	C12	1.390776
C11	C17	1.498225
C12	H28	1.081570
C13	H29	1.088916
C13	H30	1.092020
C13	C18	1.508134
C14	C16	1.385827
C14	H31	1.082381
C15	C16	1.391208
C16	H32	1.081053
C17	H35	1.088558
C17	H33	1.092272
C17	H34	1.092198
C18	H37	1.090114
C18	H38	1.090606
C18	H36	1.089475
C19	H40	1.088728
C19	H41	1.088998
C19	H39	1.088760

Solvation input


CPCM Dielectric	-0.03552326Eh
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	-1528.84498397	Eh
Nuclear Repulsion	1820.96873224	Eh
Electronic Energy	-3349.81371621	Eh
One Electron Energy	-5718.39941403	Eh
Two Electron Energy	2368.58569781	Eh
Potential Energy	-3052.53937453	Eh
Kinetic Energy	1523.69439056	Eh
Virial Ratio	2.00338033
Dispersion correction	-0.018871603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38001	-8.21777	0.16224
y	-5.79429	5.38901	-0.40528
z	-6.63099	4.54173	-2.08926
μ [Debye]			5.42517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84498397	Eh
Final Single Point Energy	-1528.86385557
CPCM Dielectric	-0.03552326	Eh
Nuclear Repulsion	1820.96873224	Eh
Dispersion correction	-0.018871603	Eh

Report data

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