Fenamiphos_CONF672_water

Title:	Fenamiphos_CONF672_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383493
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_CONF672_water
S	-4.748101	0.909406	0.241485
P	2.094788	-0.124020	0.101793
O	0.822181	-0.938131	-0.506028
O	2.221517	1.162649	-0.832130
O	1.935581	0.164016	1.550030
N	3.383896	-1.036991	-0.356607
C	3.459944	-2.491405	-0.144176
C	3.130016	-2.871473	1.288787
C	4.858634	-2.948442	-0.518141
C	-0.470639	-0.504348	-0.280487
C	-2.448292	0.576754	-1.142755
C	-1.137678	0.149254	-1.304559
C	2.166680	2.509620	-0.315449
C	-1.098445	-0.745772	0.926679
C	-3.088032	0.340333	0.085649
C	-2.408588	-0.323614	1.102624
C	-3.152269	1.281909	-2.260591
C	0.748219	2.999823	-0.168074
C	-5.176016	0.494839	1.939768
H	2.748877	-2.997673	-0.805977
H	3.779529	-0.756645	-1.246549
H	3.268221	-3.945279	1.414041
H	3.787244	-2.363392	1.995724
H	2.096337	-2.653289	1.558414
H	5.606797	-2.505769	0.141232
H	5.105789	-2.676683	-1.546012
H	4.932654	-4.032703	-0.437247
H	-0.631339	0.328628	-2.245450
H	2.704878	2.570615	0.631238
H	2.709461	3.111800	-1.042277
H	-0.589079	-1.271372	1.723391
H	-2.884102	-0.522292	2.052615
H	-2.503857	1.381404	-3.129268
H	-4.048597	0.743050	-2.576115
H	-3.470156	2.284813	-1.966979
H	0.207011	2.948695	-1.112687
H	0.196859	2.431353	0.581666
H	0.765253	4.042524	0.151236
H	-4.526991	0.995361	2.656531
H	-5.164491	-0.579433	2.116248
H	-6.192896	0.854225	2.090114

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	1.761805
S1	C19	1.799762
P2	N6	1.644824
P2	O5	1.485161
P2	O4	1.594926
P2	O3	1.628420
O3	C10	1.382179
O4	C13	1.443710
N6	H21	1.013467
N6	C7	1.471812
C7	C9	1.518244
C7	H20	1.095401
C7	C8	1.518778
C8	H22	1.089885
C8	H24	1.090319
C8	H23	1.090805
C9	H25	1.091091
C9	H26	1.091539
C9	H27	1.089791
C10	C14	1.381910
C10	C12	1.385951
C11	C17	1.497459
C11	C15	1.405040
C11	C12	1.388037
C12	H28	1.083434
C13	C18	1.507995
C13	H29	1.090685
C13	H30	1.088812
C14	C16	1.387677
C14	H31	1.081878
C15	C16	1.391657
C16	H32	1.080773
C17	H33	1.088548
C17	H35	1.092280
C17	H34	1.092396
C18	H38	1.090630
C18	H36	1.089869
C18	H37	1.090535
C19	H40	1.088732
C19	H39	1.088809
C19	H41	1.088948

Solvation input


CPCM Dielectric	-0.03640288Eh
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	-1528.84335584	Eh
Nuclear Repulsion	1837.40805110	Eh
Electronic Energy	-3366.25140694	Eh
One Electron Energy	-5751.61139565	Eh
Two Electron Energy	2385.35998871	Eh
Potential Energy	-3052.54707067	Eh
Kinetic Energy	1523.70371482	Eh
Virial Ratio	2.00337312
Dispersion correction	-0.019777268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27327	-6.18468	0.08858
y	-2.10313	2.05881	-0.04433
z	0.79265	-1.83350	-1.04086
μ [Debye]			2.65760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84335584	Eh
Final Single Point Energy	-1528.86313311
CPCM Dielectric	-0.03640288	Eh
Nuclear Repulsion	1837.4080511	Eh
Dispersion correction	-0.019777268	Eh

Report data

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