Imicyafos_CONF361_water

Title:	Imicyafos_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382994
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_CONF361_water
S	2.114363	1.034305	0.644813
P	1.404278	-0.215771	-0.849507
O	1.265313	0.856792	-2.014732
O	2.217700	-1.424616	-1.142158
N	-0.162732	-0.722940	-0.446291
N	-2.254793	-0.649497	0.263521
N	-1.035381	1.383559	-0.152567
N	-2.589958	3.201399	0.423412
C	-0.584048	-2.124609	-0.417546
C	-1.858461	-2.045720	0.409397
C	-1.196270	0.092843	-0.086670
C	-3.394803	-0.162278	1.024562
C	-3.070002	0.136745	2.477504
C	3.181770	-0.099912	1.617199
C	1.110666	0.477672	-3.402905
C	2.523605	-0.647807	2.869023
C	-0.139347	-0.317541	-3.688130
C	1.320474	-1.535648	2.608911
C	-1.912991	2.285683	0.178556
H	-0.778338	-2.480288	-1.430155
H	0.164504	-2.763384	0.041871
H	-1.677383	-2.282597	1.460847
H	-2.635440	-2.708342	0.034226
H	-3.817462	0.709024	0.528334
H	-4.157299	-0.938053	0.962327
H	-3.970965	0.476485	2.988160
H	-2.708843	-0.750377	2.998019
H	-2.316862	0.918891	2.577935
H	4.046389	0.511434	1.876030
H	3.537939	-0.896875	0.965575
H	2.000867	-0.066481	-3.721750
H	1.089839	1.425550	-3.936601
H	2.245832	0.176187	3.529831
H	3.293520	-1.217253	3.397397
H	0.478226	-0.963953	2.216759
H	1.556904	-2.326976	1.895009
H	0.984673	-2.012638	3.529808
H	-1.033689	0.179596	-3.312476
H	-0.242433	-0.413552	-4.769498
H	-0.095785	-1.327393	-3.279945

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	2.073621
S1	C14	1.836121
P2	O3	1.589796
P2	O4	1.486138
P2	N5	1.695678
O3	C15	1.447298
N5	C9	1.463902
N5	C11	1.364929
N6	C12	1.454713
N6	C10	1.458697
N6	C11	1.339468
N7	C19	1.301411
N7	C11	1.302373
N8	C19	1.164807
C9	H20	1.090703
C9	C10	1.521245
C9	H21	1.086015
C10	H22	1.092908
C10	H23	1.087896
C12	C13	1.518536
C12	H24	1.088141
C12	H25	1.089541
C13	H28	1.090440
C13	H26	1.089921
C13	H27	1.090118
C14	C16	1.516718
C14	H29	1.090093
C14	H30	1.089321
C15	C17	1.508724
C15	H32	1.087997
C15	H31	1.090973
C16	H33	1.092150
C16	C18	1.517710
C16	H34	1.093717
C17	H40	1.090098
C17	H39	1.090505
C17	H38	1.090004
C18	H36	1.091675
C18	H35	1.090871
C18	H37	1.090107

Solvation input


CPCM Dielectric	-0.05266611Eh
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	-1541.03254161	Eh
Nuclear Repulsion	1967.82011932	Eh
Electronic Energy	-3508.85266093	Eh
One Electron Energy	-6025.58376721	Eh
Two Electron Energy	2516.73110628	Eh
Potential Energy	-3076.98259325	Eh
Kinetic Energy	1535.95005164	Eh
Virial Ratio	2.00330902
Dispersion correction	-0.023564543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.94139	6.46848	-0.47290
y	-15.43030	11.25016	-4.18014
z	8.91361	-8.49723	0.41638
μ [Debye]			10.74510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03254161	Eh
Final Single Point Energy	-1541.05610615
CPCM Dielectric	-0.05266611	Eh
Nuclear Repulsion	1967.82011932	Eh
Dispersion correction	-0.023564543	Eh

Report data

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