Imicyafos_CONF9_water

Title:	Imicyafos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382949
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_CONF9_water
S	1.716284	1.060039	0.240381
P	0.845006	-0.322592	-1.034554
O	0.352245	0.535159	-2.274017
O	1.688953	-1.509853	-1.321932
N	-0.625262	-0.836188	-0.371633
N	-2.435605	-0.941542	0.892529
N	-1.831798	1.174811	0.267533
N	-0.828822	3.068577	-0.931643
C	-0.902449	-2.274716	-0.193885
C	-1.863613	-2.271456	0.979240
C	-1.612973	-0.106747	0.248664
C	-3.455673	-0.503000	1.824911
C	-2.922830	-0.216520	3.218028
C	2.693356	-0.062907	1.313354
C	1.180583	1.469053	-3.003915
C	1.880330	-0.951597	2.237234
C	2.437946	0.850943	-3.562642
C	0.928940	-0.200951	3.151005
C	-1.238051	2.112968	-0.406222
H	-1.363053	-2.672838	-1.097935
H	0.002013	-2.835623	0.017084
H	-1.347228	-2.411636	1.933178
H	-2.633235	-3.034849	0.885057
H	-3.941444	0.378174	1.410595
H	-4.208981	-1.290009	1.862915
H	-2.448910	-1.094093	3.658439
H	-2.198011	0.597048	3.210829
H	-3.747063	0.075259	3.868886
H	3.308890	0.628314	1.892267
H	3.365878	-0.643788	0.684525
H	1.408635	2.318593	-2.359345
H	0.538456	1.827345	-3.806047
H	2.604325	-1.507199	2.839554
H	1.340056	-1.704222	1.658729
H	0.422012	-0.887257	3.829461
H	1.462257	0.532336	3.758890
H	0.161737	0.333514	2.590627
H	2.925756	1.588109	-4.200931
H	3.149463	0.574174	-2.784508
H	2.222347	-0.026731	-4.171577

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	1.834925
S1	P2	2.072740
P2	O3	1.585818
P2	O4	1.484729
P2	N5	1.692611
O3	C15	1.446047
N5	C9	1.475734
N5	C11	1.375655
N6	C12	1.449894
N6	C10	1.450298
N6	C11	1.337224
N7	C19	1.298699
N7	C11	1.300243
N8	C19	1.164785
C9	H21	1.084977
C9	H20	1.089937
C9	C10	1.516598
C10	H22	1.093756
C10	H23	1.088098
C12	H24	1.088163
C12	C13	1.518805
C12	H25	1.090092
C13	H27	1.089636
C13	H28	1.090005
C13	H26	1.090274
C14	H30	1.088639
C14	C16	1.518004
C14	H29	1.091700
C15	C17	1.508376
C15	H32	1.088171
C15	H31	1.090503
C16	H34	1.092249
C16	H33	1.093459
C16	C18	1.517758
C17	H40	1.089769
C17	H39	1.090115
C17	H38	1.090314
C18	H35	1.090089
C18	H36	1.091632
C18	H37	1.090081

Solvation input


CPCM Dielectric	-0.04842913Eh
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	-1541.03259472	Eh
Nuclear Repulsion	1990.87733739	Eh
Electronic Energy	-3531.90993210	Eh
One Electron Energy	-6072.32451911	Eh
Two Electron Energy	2540.41458701	Eh
Potential Energy	-3076.98951766	Eh
Kinetic Energy	1535.95692294	Eh
Virial Ratio	2.00330457
Dispersion correction	-0.024058758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14092	-0.75554	-0.61462
y	-8.90431	5.59200	-3.31231
z	15.47174	-13.22037	2.25137
μ [Debye]			10.29910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03259472	Eh
Final Single Point Energy	-1541.05665348
CPCM Dielectric	-0.04842913	Eh
Nuclear Repulsion	1990.87733739	Eh
Dispersion correction	-0.024058758	Eh

Report data

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