Imicyafos_CONF438_water

Title:	Imicyafos_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382983
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_CONF438_water
S	1.951077	1.166576	0.619863
P	1.186044	-0.160577	-0.779937
O	0.911370	0.831142	-1.989661
O	2.027784	-1.351472	-1.068193
N	-0.329284	-0.704931	-0.238943
N	-2.265116	-0.653798	0.824083
N	-1.223374	1.387051	0.081001
N	-2.764684	3.175430	0.775754
C	-0.562657	-2.096379	0.154942
C	-2.038848	-2.062364	0.521205
C	-1.328217	0.097070	0.233882
C	-3.606791	-0.212859	1.170322
C	-4.525655	-0.060745	-0.027942
C	3.288889	0.142535	1.338795
C	0.674583	0.356284	-3.337011
C	2.807279	-0.931855	2.295164
C	-0.663562	-0.318747	-3.507540
C	3.984356	-1.684347	2.897923
C	-2.086609	2.275899	0.480224
H	-0.356575	-2.781145	-0.662439
H	0.059559	-2.363571	1.010679
H	-2.266950	-2.683846	1.384404
H	-2.669665	-2.379027	-0.312707
H	-4.004059	-0.959114	1.857888
H	-3.547042	0.713022	1.738758
H	-4.642341	-1.000971	-0.566885
H	-5.513438	0.251593	0.310469
H	-4.160790	0.691115	-0.728392
H	3.907990	0.873188	1.863048
H	3.896017	-0.269893	0.534122
H	1.490083	-0.305585	-3.631628
H	0.735051	1.252654	-3.950956
H	2.154396	-1.633952	1.772084
H	2.208599	-0.474737	3.085462
H	4.642699	-1.014825	3.453587
H	3.642003	-2.457587	3.585765
H	4.581373	-2.170674	2.124992
H	-0.816006	-0.513395	-4.569575
H	-0.716838	-1.275553	-2.988550
H	-1.481485	0.314424	-3.163801

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	P2	2.075103
S1	C14	1.831738
P2	O3	1.588202
P2	O4	1.486556
P2	N5	1.698592
O3	C15	1.448071
N5	C9	1.464833
N5	C11	1.365517
N6	C12	1.454098
N6	C10	1.458421
N6	C11	1.337879
N7	C11	1.303233
N7	C19	1.301770
N8	C19	1.164594
C9	H20	1.086041
C9	C10	1.521330
C9	H21	1.091252
C10	H22	1.087834
C10	H23	1.092527
C12	H25	1.088092
C12	C13	1.517658
C12	H24	1.089709
C13	H28	1.090436
C13	H27	1.089859
C13	H26	1.090000
C14	H30	1.089128
C14	H29	1.091779
C14	C16	1.516873
C15	H32	1.088147
C15	H31	1.090830
C15	C17	1.508436
C16	H34	1.091763
C16	C18	1.521536
C16	H33	1.092158
C17	H38	1.090434
C17	H39	1.089801
C17	H40	1.089982
C18	H37	1.091039
C18	H35	1.091072
C18	H36	1.090061

Solvation input


CPCM Dielectric	-0.05267158Eh
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	-1541.03394790	Eh
Nuclear Repulsion	1929.46662312	Eh
Electronic Energy	-3470.50057103	Eh
One Electron Energy	-5949.02027578	Eh
Two Electron Energy	2478.51970475	Eh
Potential Energy	-3076.98235860	Eh
Kinetic Energy	1535.94841070	Eh
Virial Ratio	2.00331101
Dispersion correction	-0.021319813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94439	3.45901	-0.48539
y	-16.73639	12.53081	-4.20559
z	2.91412	-2.90364	0.01048
μ [Debye]			10.76074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.0339479	Eh
Final Single Point Energy	-1541.05526772
CPCM Dielectric	-0.05267158	Eh
Nuclear Repulsion	1929.46662312	Eh
Dispersion correction	-0.021319813	Eh

Report data

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