Imicyafos_CONF228_water

Title:	Imicyafos_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383004
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_CONF228_water
S	1.534144	0.100824	1.670046
P	0.984861	-0.562600	-0.210728
O	1.155361	0.720506	-1.135952
O	1.684766	-1.790325	-0.670801
N	-0.675164	-0.881908	-0.104614
N	-2.799692	-0.653021	0.454075
N	-1.333105	1.254787	0.442565
N	-2.762976	3.161150	1.058505
C	-1.185329	-2.255056	-0.037645
C	-2.686578	-2.017841	-0.047693
C	-1.647145	0.001474	0.278419
C	-4.115176	-0.035611	0.523081
C	-4.613177	0.475378	-0.817010
C	3.305356	-0.374763	1.666041
C	1.217134	0.615229	-2.579812
C	4.181199	0.464706	0.754385
C	-0.084131	0.174307	-3.204000
C	5.648215	0.099424	0.928540
C	-2.153865	2.210527	0.772172
H	-0.856355	-2.844274	-0.888243
H	-0.857442	-2.740656	0.882598
H	-3.220711	-2.710678	0.598640
H	-3.102262	-2.090045	-1.055426
H	-4.789152	-0.798748	0.910621
H	-4.104296	0.758048	1.267407
H	-5.611837	0.894892	-0.697018
H	-3.969720	1.258310	-1.220000
H	-4.675089	-0.326131	-1.553209
H	3.383218	-1.437562	1.440022
H	3.600283	-0.244902	2.708949
H	2.033296	-0.053783	-2.855913
H	1.482063	1.617765	-2.909386
H	4.029799	1.522853	0.975303
H	3.892257	0.315367	-0.288113
H	6.277634	0.697740	0.269738
H	5.982442	0.272236	1.952644
H	5.827917	-0.950461	0.692351
H	-0.917697	0.801197	-2.887357
H	0.007292	0.262790	-4.287023
H	-0.321607	-0.866097	-2.981619

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	1.833955
S1	P2	2.068612
P2	O4	1.486218
P2	O3	1.591060
P2	N5	1.693783
O3	C15	1.449010
N5	C9	1.466386
N5	C11	1.368147
N6	C12	1.454804
N6	C10	1.458526
N6	C11	1.337005
N7	C11	1.302443
N7	C19	1.302201
N8	C19	1.164769
C9	H21	1.090947
C9	C10	1.519908
C9	H20	1.085780
C10	H23	1.092489
C10	H22	1.087689
C12	H25	1.088133
C12	C13	1.518209
C12	H24	1.089408
C13	H27	1.090606
C13	H26	1.089822
C13	H28	1.090064
C14	H29	1.089352
C14	H30	1.091560
C14	C16	1.517539
C15	C17	1.509077
C15	H32	1.088065
C15	H31	1.090839
C16	H34	1.092058
C16	H33	1.091514
C16	C18	1.521807
C17	H40	1.090087
C17	H39	1.090471
C17	H38	1.089994
C18	H37	1.091025
C18	H36	1.091037
C18	H35	1.090032

Solvation input


CPCM Dielectric	-0.05206531Eh
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	-1541.03451443	Eh
Nuclear Repulsion	1917.10579433	Eh
Electronic Energy	-3458.14030876	Eh
One Electron Energy	-5924.59340715	Eh
Two Electron Energy	2466.45309839	Eh
Potential Energy	-3076.97968710	Eh
Kinetic Energy	1535.94517267	Eh
Virial Ratio	2.00331349
Dispersion correction	-0.020958274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.06283	-3.53155	-0.46873
y	-5.41730	2.03417	-3.38313
z	-9.98263	8.67691	-1.30572
μ [Debye]			9.29415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03451443	Eh
Final Single Point Energy	-1541.05547271
CPCM Dielectric	-0.05206531	Eh
Nuclear Repulsion	1917.10579433	Eh
Dispersion correction	-0.020958274	Eh

Report data

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