Imicyafos_CONF622_water

Title:	Imicyafos_CONF622_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382955
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_CONF622_water
S	2.270021	0.960330	0.371322
P	1.226928	-0.291279	-0.902606
O	0.905708	0.749185	-2.056891
O	1.945697	-1.541203	-1.264931
N	-0.272992	-0.731991	-0.237062
N	-2.096495	-0.568140	1.003188
N	-1.002256	1.411112	0.180976
N	-2.388467	3.285815	0.969102
C	-0.551601	-2.105068	0.197026
C	-1.988931	-1.984106	0.673325
C	-1.170809	0.129469	0.335229
C	-3.371913	-0.049848	1.470805
C	-4.382143	0.171943	0.359418
C	3.455193	-0.212919	1.127824
C	-0.131452	0.557949	-3.045900
C	2.854089	-1.208092	2.103600
C	0.086962	-0.660010	-3.908986
C	2.071506	-0.576137	3.241113
C	-1.785632	2.347729	0.632153
H	-0.444500	-2.810442	-0.621310
H	0.115706	-2.394392	1.010135
H	-2.190187	-2.600671	1.546492
H	-2.701416	-2.248037	-0.111814
H	-3.752396	-0.779498	2.184969
H	-3.205132	0.863140	2.038582
H	-4.592069	-0.750901	-0.181437
H	-5.319867	0.525526	0.787725
H	-4.041976	0.918032	-0.359269
H	4.154948	0.449317	1.641548
H	4.009840	-0.709703	0.333992
H	-0.100790	1.465217	-3.645879
H	-1.102087	0.521828	-2.549255
H	3.690365	-1.784123	2.509083
H	2.229770	-1.925787	1.567627
H	1.747873	-1.335774	3.952673
H	2.678360	0.149827	3.784970
H	1.178777	-0.060329	2.884954
H	1.075876	-0.655380	-4.366504
H	-0.041284	-1.591032	-3.357265
H	-0.651779	-0.651416	-4.710778

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	1.831240
S1	P2	2.068202
P2	O3	1.586859
P2	O4	1.486680
P2	N5	1.699099
O3	C15	1.445825
N5	C9	1.466764
N5	C11	1.369564
N6	C12	1.453954
N6	C10	1.457854
N6	C11	1.337805
N7	C11	1.301850
N7	C19	1.301726
N8	C19	1.164882
C9	C10	1.519016
C9	H20	1.085678
C9	H21	1.090941
C10	H22	1.087693
C10	H23	1.092583
C12	C13	1.518202
C12	H25	1.087995
C12	H24	1.089581
C13	H27	1.089860
C13	H28	1.090355
C13	H26	1.090062
C14	H29	1.091845
C14	C16	1.517839
C14	H30	1.088392
C15	H31	1.088141
C15	C17	1.508657
C15	H32	1.090914
C16	H33	1.093428
C16	H34	1.091846
C16	C18	1.518466
C17	H38	1.089631
C17	H39	1.089791
C17	H40	1.090267
C18	H36	1.091364
C18	H37	1.090813
C18	H35	1.090002

Solvation input


CPCM Dielectric	-0.05414289Eh
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	-1541.03546360	Eh
Nuclear Repulsion	1953.05064069	Eh
Electronic Energy	-3494.08610429	Eh
One Electron Energy	-5995.92360389	Eh
Two Electron Energy	2501.83749960	Eh
Potential Energy	-3076.98278988	Eh
Kinetic Energy	1535.94732628	Eh
Virial Ratio	2.00331270
Dispersion correction	-0.022371554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.54397	7.37905	-1.16492
y	-14.09134	10.07579	-4.01555
z	4.81092	-4.41386	0.39706
μ [Debye]			10.67534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.0354636	Eh
Final Single Point Energy	-1541.05783516
CPCM Dielectric	-0.05414289	Eh
Nuclear Repulsion	1953.05064069	Eh
Dispersion correction	-0.022371554	Eh

Report data

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