Imicyafos_CONF190_water

Title:	Imicyafos_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383007
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_CONF190_water
S	1.698718	1.135294	-0.790768
P	0.835485	-0.751774	-0.698905
O	0.894867	-1.315367	-2.187989
O	1.407229	-1.611158	0.366142
N	-0.848942	-0.541984	-0.651928
N	-2.708257	0.415250	0.085502
N	-0.774042	0.254190	1.501218
N	-1.368909	1.491375	3.542467
C	-1.729006	-0.477521	-1.827121
C	-3.076857	-0.210221	-1.178674
C	-1.455085	0.078305	0.408065
C	-3.755690	0.703354	1.055120
C	-4.181179	-0.509586	1.863757
C	3.000553	1.048085	0.499854
C	2.153485	-1.663205	-2.805480
C	2.518000	1.317151	1.911677
C	2.470548	-3.124134	-2.610875
C	1.893209	2.688925	2.097087
C	-1.159196	0.919645	2.550114
H	-1.432293	0.339575	-2.485717
H	-1.721848	-1.408321	-2.384731
H	-3.629989	-1.134864	-0.997783
H	-3.697697	0.455072	-1.774339
H	-3.435678	1.514582	1.705767
H	-4.598257	1.092690	0.485344
H	-3.366620	-0.903376	2.472270
H	-4.990890	-0.229833	2.537389
H	-4.546004	-1.311973	1.222308
H	3.713856	1.811842	0.184822
H	3.505360	0.087708	0.416917
H	2.953735	-1.028308	-2.417298
H	2.031929	-1.424523	-3.860568
H	3.393924	1.223245	2.559937
H	1.821858	0.537699	2.220806
H	0.999016	2.808933	1.484472
H	1.602455	2.846297	3.135606
H	2.592249	3.481739	1.824507
H	3.381610	-3.364302	-3.159475
H	2.637851	-3.367469	-1.562377
H	1.673309	-3.759778	-2.995722

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	1.835234
S1	P2	2.077170
P2	O3	1.593278
P2	N5	1.698091
P2	O4	1.483158
O3	C15	1.444440
N5	C11	1.369581
N5	C9	1.469608
N6	C11	1.337168
N6	C12	1.456118
N6	C10	1.457814
N7	C11	1.299899
N7	C19	1.300522
N8	C19	1.164311
C9	H21	1.085066
C9	C10	1.519419
C9	H20	1.090611
C10	H22	1.092539
C10	H23	1.087600
C12	H24	1.088044
C12	H25	1.089103
C12	C13	1.518604
C13	H26	1.090351
C13	H27	1.089804
C13	H28	1.090128
C14	H29	1.091499
C14	C16	1.516080
C14	H30	1.088133
C15	C17	1.507552
C15	H32	1.088557
C15	H31	1.092785
C16	H34	1.089826
C16	H33	1.093756
C16	C18	1.518718
C17	H39	1.089289
C17	H38	1.090264
C17	H40	1.089835
C18	H37	1.091563
C18	H36	1.089874
C18	H35	1.090541

Solvation input


CPCM Dielectric	-0.05381242Eh
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	-1541.03502487	Eh
Nuclear Repulsion	1934.68974812	Eh
Electronic Energy	-3475.72477299	Eh
One Electron Energy	-5960.30691507	Eh
Two Electron Energy	2484.58214208	Eh
Potential Energy	-3076.99956788	Eh
Kinetic Energy	1535.96454301	Eh
Virial Ratio	2.00330117
Dispersion correction	-0.021619870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60847	0.38612	-1.22235
y	-0.80372	0.30464	-0.49907
z	-1.19839	-3.57079	-4.76918
μ [Debye]			12.57826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03502487	Eh
Final Single Point Energy	-1541.05664474
CPCM Dielectric	-0.05381242	Eh
Nuclear Repulsion	1934.68974812	Eh
Dispersion correction	-0.021619870	Eh

Report data

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