Imicyafos_CONF530_water

Title:	Imicyafos_CONF530_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382971
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_CONF530_water
S	1.810801	1.032019	0.230656
P	1.014589	-0.470139	-0.953732
O	0.639799	0.274390	-2.309067
O	1.874975	-1.676565	-1.056492
N	-0.500528	-0.919468	-0.364658
N	-2.484622	-0.779482	0.592950
N	-1.425061	1.186038	-0.305949
N	-2.921333	3.051656	0.272280
C	-0.841905	-2.307705	-0.039548
C	-2.016632	-2.123548	0.908718
C	-1.516922	-0.077754	-0.006777
C	-3.584515	-0.217553	1.359606
C	-3.171164	0.279998	2.733304
C	2.836677	0.052019	1.385920
C	1.667656	0.850637	-3.150945
C	2.036993	-0.701445	2.432855
C	1.074018	1.103778	-4.511021
C	2.962081	-1.376373	3.434413
C	-2.265607	2.117724	0.039935
H	-1.124655	-2.846564	-0.943509
H	-0.012870	-2.825056	0.434257
H	-1.708168	-2.182780	1.955005
H	-2.803800	-2.854458	0.737045
H	-4.061109	0.571652	0.781837
H	-4.328406	-1.008243	1.453687
H	-2.763298	-0.524443	3.345315
H	-2.424230	1.072023	2.671988
H	-4.041812	0.680877	3.251888
H	3.474458	0.802274	1.857706
H	3.486639	-0.608053	0.812946
H	2.515347	0.166586	-3.220056
H	2.015557	1.779612	-2.696974
H	1.404477	-1.453771	1.955243
H	1.368260	-0.009179	2.948227
H	3.586560	-0.646616	3.952026
H	2.390289	-1.916895	4.188672
H	3.623794	-2.092489	2.945131
H	0.234695	1.797190	-4.459819
H	1.835871	1.548554	-5.150925
H	0.739525	0.179667	-4.981577

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	1.829606
S1	P2	2.072006
P2	O3	1.591139
P2	O4	1.485358
P2	N5	1.686560
O3	C15	1.448209
N5	C9	1.466096
N5	C11	1.367340
N6	C12	1.453716
N6	C10	1.457819
N6	C11	1.337362
N7	C19	1.301611
N7	C11	1.301965
N8	C19	1.164556
C9	H21	1.086021
C9	H20	1.089707
C9	C10	1.520890
C10	H23	1.087812
C10	H22	1.092417
C12	C13	1.518375
C12	H24	1.088027
C12	H25	1.089686
C13	H27	1.090401
C13	H28	1.089799
C13	H26	1.089971
C14	H29	1.091892
C14	C16	1.517655
C14	H30	1.089240
C15	H32	1.090926
C15	C17	1.505421
C15	H31	1.091459
C16	H34	1.091808
C16	C18	1.521326
C16	H33	1.092787
C17	H39	1.089827
C17	H40	1.089628
C17	H38	1.089911
C18	H35	1.091074
C18	H36	1.089962
C18	H37	1.090909

Solvation input


CPCM Dielectric	-0.05130250Eh
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	-1541.03624013	Eh
Nuclear Repulsion	1920.10565124	Eh
Electronic Energy	-3461.14189137	Eh
One Electron Energy	-5930.37373490	Eh
Two Electron Energy	2469.23184353	Eh
Potential Energy	-3076.99052980	Eh
Kinetic Energy	1535.95428966	Eh
Virial Ratio	2.00330866
Dispersion correction	-0.020349576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44518	-2.00195	0.44323
y	-8.87342	5.61123	-3.26219
z	12.28939	-10.98660	1.30280
μ [Debye]			8.99941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03624013	Eh
Final Single Point Energy	-1541.05658971
CPCM Dielectric	-0.0513025	Eh
Nuclear Repulsion	1920.10565124	Eh
Dispersion correction	-0.020349576	Eh

Report data

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