Imicyafos_CONF326_water

Title:	Imicyafos_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382997
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF326_water
S	1.498317	0.423003	1.079915
P	0.865785	-0.900573	-0.394145
O	0.866792	-0.097919	-1.771549
O	1.573067	-2.207490	-0.394387
N	-0.786503	-1.145353	-0.153733
N	-2.937113	-0.697039	0.062224
N	-1.314081	1.081678	-0.027860
N	-2.607183	3.154430	0.270916
C	-1.433151	-2.456500	-0.247425
C	-2.833233	-2.138999	0.261304
C	-1.717967	-0.156908	-0.026997
C	-4.131526	-0.001021	0.515234
C	-4.151676	0.265111	2.010086
C	2.950095	-0.462633	1.766687
C	2.039004	0.600195	-2.249635
C	4.222355	-0.329538	0.950826
C	1.799304	2.087620	-2.246755
C	4.684282	1.104910	0.760363
C	-2.064640	2.132424	0.139580
H	-1.444196	-2.804771	-1.280014
H	-0.929258	-3.193995	0.370464
H	-2.946766	-2.384940	1.319525
H	-3.604870	-2.661044	-0.300103
H	-4.245436	0.921994	-0.049667
H	-4.975767	-0.628968	0.233095
H	-3.326544	0.905436	2.323184
H	-5.081055	0.768286	2.276414
H	-4.098993	-0.661003	2.582391
H	2.684704	-1.503400	1.941855
H	3.076383	0.002233	2.746781
H	2.220935	0.231217	-3.258181
H	2.915670	0.346819	-1.649085
H	4.095807	-0.820819	-0.016264
H	4.995401	-0.894219	1.479595
H	5.629348	1.139644	0.218321
H	3.960474	1.692794	0.193677
H	4.835993	1.602246	1.720214
H	0.936657	2.355634	-2.856887
H	1.645639	2.467335	-1.236967
H	2.672592	2.589372	-2.663950

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	C14	1.834030
S1	P2	2.079616
P2	O3	1.594207
P2	N5	1.687534
P2	O4	1.486028
O3	C15	1.445687
N5	C9	1.464936
N5	C11	1.364079
N6	C10	1.459340
N6	C11	1.336420
N6	C12	1.454744
N7	C11	1.302774
N7	C19	1.302091
N8	C19	1.164516
C9	H20	1.089796
C9	C10	1.523103
C9	H21	1.086091
C10	H22	1.092341
C10	H23	1.087719
C12	H25	1.089340
C12	C13	1.518491
C12	H24	1.088138
C13	H27	1.089890
C13	H26	1.090362
C13	H28	1.089952
C14	C16	1.517231
C14	H30	1.092078
C14	H29	1.088261
C15	C17	1.506618
C15	H32	1.092430
C15	H31	1.089224
C16	H34	1.093646
C16	H33	1.092078
C16	C18	1.518978
C17	H39	1.089710
C17	H38	1.090070
C17	H40	1.090155
C18	H37	1.091638
C18	H36	1.091164
C18	H35	1.090030

Solvation input


CPCM Dielectric	-0.04935024Eh
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	-1541.03420296	Eh
Nuclear Repulsion	1927.01035257	Eh
Electronic Energy	-3468.04455553	Eh
One Electron Energy	-5944.54819258	Eh
Two Electron Energy	2476.50363705	Eh
Potential Energy	-3076.98479030	Eh
Kinetic Energy	1535.95058734	Eh
Virial Ratio	2.00330975
Dispersion correction	-0.021203181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.12633	-7.20118	-0.07484
y	0.92253	-3.84511	-2.92258
z	3.28777	-2.98117	0.30661
μ [Debye]			7.47181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03420296	Eh
Final Single Point Energy	-1541.05540614
CPCM Dielectric	-0.04935024	Eh
Nuclear Repulsion	1927.01035257	Eh
Dispersion correction	-0.021203181	Eh

Report data

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