Imicyafos_CONF197_water

Title:	Imicyafos_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383006
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_CONF197_water
S	1.569223	-0.195401	1.605799
P	1.008064	-0.733047	-0.311200
O	1.291737	0.564665	-1.188113
O	1.615675	-1.989158	-0.821923
N	-0.673759	-0.926380	-0.220185
N	-2.740331	-0.574321	0.480533
N	-1.159615	1.236489	0.401179
N	-2.395946	3.215753	1.180627
C	-1.269943	-2.265049	-0.140730
C	-2.750407	-1.931445	-0.051885
C	-1.562279	0.008595	0.241754
C	-4.000627	0.125967	0.669247
C	-4.565732	0.710073	-0.612633
C	3.321369	-0.741744	1.584631
C	1.370471	0.491068	-2.633771
C	4.247065	0.101309	0.727042
C	0.053372	0.153599	-3.288310
C	4.273738	1.571109	1.106335
C	-1.883814	2.236267	0.813433
H	-1.032828	-2.858735	-1.018383
H	-0.920683	-2.787855	0.751224
H	-3.287414	-2.602575	0.614827
H	-3.233029	-1.953419	-1.031592
H	-4.693399	-0.601783	1.090360
H	-3.877577	0.893892	1.430065
H	-4.751198	-0.064015	-1.357356
H	-5.515816	1.199847	-0.399738
H	-3.899618	1.453123	-1.052139
H	3.351881	-1.792577	1.301967
H	3.610848	-0.681848	2.635276
H	2.143758	-0.225228	-2.914302
H	1.708553	1.480613	-2.933885
H	3.993634	-0.014537	-0.329051
H	5.246940	-0.325815	0.842093
H	5.021845	2.107369	0.522619
H	3.311369	2.051469	0.927430
H	4.520348	1.701969	2.161512
H	-0.259321	-0.872002	-3.091377
H	-0.740319	0.830104	-2.971736
H	0.169282	0.256408	-4.367656

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	1.835471
S1	P2	2.068538
P2	O4	1.485882
P2	O3	1.591698
P2	N5	1.695344
O3	C15	1.449670
N5	C11	1.370049
N5	C9	1.467577
N6	C11	1.335894
N6	C10	1.457860
N6	C12	1.454085
N7	C11	1.302029
N7	C19	1.301527
N8	C19	1.164690
C9	C10	1.520184
C9	H20	1.085800
C9	H21	1.091279
C10	H22	1.087795
C10	H23	1.092352
C12	H25	1.087977
C12	C13	1.517808
C12	H24	1.089444
C13	H28	1.090411
C13	H27	1.089891
C13	H26	1.090056
C14	C16	1.517600
C14	H29	1.088614
C14	H30	1.091440
C15	H32	1.087919
C15	C17	1.508992
C15	H31	1.090757
C16	C18	1.518185
C16	H34	1.093353
C16	H33	1.092236
C17	H38	1.090145
C17	H40	1.090409
C17	H39	1.089873
C18	H37	1.091485
C18	H36	1.090370
C18	H35	1.089937

Solvation input


CPCM Dielectric	-0.05202646Eh
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	-1541.03397528	Eh
Nuclear Repulsion	1933.62433442	Eh
Electronic Energy	-3474.65830970	Eh
One Electron Energy	-5957.75741352	Eh
Two Electron Energy	2483.09910382	Eh
Potential Energy	-3076.98604587	Eh
Kinetic Energy	1535.95207059	Eh
Virial Ratio	2.00330863
Dispersion correction	-0.021351325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00828	-0.70985	-0.71813
y	-1.49841	-1.80130	-3.29971
z	-8.85444	7.58438	-1.27006
μ [Debye]			9.17052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03397528	Eh
Final Single Point Energy	-1541.05532661
CPCM Dielectric	-0.05202646	Eh
Nuclear Repulsion	1933.62433442	Eh
Dispersion correction	-0.021351325	Eh

Report data

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