Fenamiphos_CONF417_water

Title:	Fenamiphos_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383528
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_CONF417_water
S	-4.843557	-0.336539	-0.423011
P	2.017866	0.172055	0.240046
O	0.879407	1.171810	-0.353217
O	3.297228	1.116152	0.109055
O	1.743350	-0.332394	1.608726
N	2.141272	-0.997517	-0.900510
C	2.783145	-2.291959	-0.639926
C	4.301213	-2.191151	-0.617660
C	2.303467	-3.286925	-1.682982
C	-0.446272	0.786098	-0.344927
C	-2.552258	0.626018	0.826483
C	-1.201183	0.961931	0.803002
C	3.669769	2.067457	1.128877
C	-1.009184	0.270173	-1.498868
C	-3.122857	0.085165	-0.334598
C	-2.350165	-0.076807	-1.481450
C	-3.337908	0.838977	2.082887
C	2.779562	3.286630	1.157819
C	-4.886852	-1.873645	0.535075
H	2.437088	-2.627670	0.339233
H	2.239810	-0.677232	-1.858087
H	4.748954	-3.170238	-0.443164
H	4.680202	-1.813332	-1.569379
H	4.649002	-1.525754	0.173520
H	1.217207	-3.376932	-1.676524
H	2.725200	-4.272876	-1.488606
H	2.614773	-2.984606	-2.685471
H	-0.742246	1.390779	1.685596
H	3.687068	1.572205	2.101161
H	4.692436	2.348241	0.883177
H	-0.416217	0.143819	-2.395128
H	-2.802725	-0.486001	-2.374949
H	-4.345033	1.196806	1.871148
H	-3.440306	-0.090178	2.647265
H	-2.844267	1.559308	2.733477
H	3.211921	4.015585	1.843886
H	2.708833	3.755515	0.176418
H	1.774302	3.061785	1.513388
H	-4.228454	-2.622915	0.100475
H	-5.910424	-2.244678	0.496148
H	-4.621263	-1.710362	1.577469

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	1.773826
S1	C19	1.811767
P2	O5	1.484289
P2	O4	1.595382
P2	N6	1.638290
P2	O3	1.627132
O3	C10	1.380676
O4	C13	1.443539
N6	H21	1.014518
N6	C7	1.468157
C7	C8	1.521574
C7	H20	1.091426
C7	C9	1.519215
C8	H24	1.090723
C8	H22	1.090657
C8	H23	1.091856
C9	H27	1.092379
C9	H26	1.089835
C9	H25	1.090002
C10	C12	1.385117
C10	C14	1.383701
C11	C17	1.497047
C11	C12	1.392405
C11	C15	1.402218
C12	H28	1.083285
C13	H29	1.091288
C13	C18	1.509864
C13	H30	1.088603
C14	H31	1.082062
C14	C16	1.385254
C15	C16	1.392321
C16	H32	1.081938
C17	H35	1.088956
C17	H33	1.089576
C17	H34	1.091942
C18	H36	1.090412
C18	H38	1.089740
C18	H37	1.089956
C19	H39	1.088012
C19	H41	1.088018
C19	H40	1.089440

Solvation input


CPCM Dielectric	-0.03571456Eh
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	-1528.84181422	Eh
Nuclear Repulsion	1823.32081621	Eh
Electronic Energy	-3352.16263043	Eh
One Electron Energy	-5723.22639662	Eh
Two Electron Energy	2371.06376619	Eh
Potential Energy	-3052.55335560	Eh
Kinetic Energy	1523.71154137	Eh
Virial Ratio	2.00336696
Dispersion correction	-0.019182206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26000	-8.26830	0.99170
y	-7.73588	7.41645	-0.31943
z	2.84892	-3.62253	-0.77362
μ [Debye]			3.29846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84181422	Eh
Final Single Point Energy	-1528.86099643
CPCM Dielectric	-0.03571456	Eh
Nuclear Repulsion	1823.32081621	Eh
Dispersion correction	-0.019182206	Eh

Report data

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