Imicyafos_CONF269_water

Title:	Imicyafos_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383000
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_CONF269_water
S	1.770088	1.026809	0.118634
P	0.890427	-0.574254	-0.869391
O	0.369991	0.025736	-2.243689
O	1.759793	-1.776898	-0.931050
N	-0.579845	-0.981612	-0.135513
N	-2.383406	-0.668789	1.107222
N	-1.447710	1.148841	-0.161325
N	-2.873654	3.083918	0.365874
C	-0.739888	-2.236593	0.606597
C	-2.172625	-2.112212	1.095810
C	-1.523331	-0.076828	0.270301
C	-3.703270	-0.154754	1.443876
C	-4.689424	-0.217101	0.291370
C	3.148196	0.192369	0.986521
C	1.227338	0.751815	-3.155637
C	2.718035	-0.585980	2.215705
C	0.748181	2.173991	-3.285078
C	3.920155	-1.181184	2.932904
C	-2.248835	2.122033	0.164558
H	-0.594944	-3.100466	-0.034767
H	-0.035791	-2.285600	1.438649
H	-2.308492	-2.530087	2.090754
H	-2.877801	-2.594750	0.414941
H	-4.059834	-0.757380	2.278488
H	-3.610507	0.858983	1.827940
H	-5.658039	0.157283	0.621897
H	-4.369025	0.391365	-0.554769
H	-4.830379	-1.239624	-0.059258
H	3.808389	1.016291	1.264636
H	3.692785	-0.428550	0.277024
H	1.169795	0.227126	-4.108235
H	2.266584	0.717335	-2.822650
H	2.031879	-1.385827	1.928657
H	2.167577	0.073681	2.889404
H	4.467324	-1.869199	2.286803
H	4.615061	-0.404442	3.255971
H	3.609227	-1.735696	3.818326
H	1.347476	2.685075	-4.038684
H	-0.293871	2.216496	-3.601784
H	0.851442	2.722159	-2.348653

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	1.829945
S1	P2	2.076873
P2	O3	1.587305
P2	O4	1.485245
P2	N5	1.692991
O3	C15	1.447026
N5	C9	1.466737
N5	C11	1.368753
N6	C10	1.458776
N6	C11	1.338127
N6	C12	1.455888
N7	C11	1.301647
N7	C19	1.301961
N8	C19	1.164538
C9	C10	1.519057
C9	H20	1.085649
C9	H21	1.091084
C10	H22	1.087655
C10	H23	1.092565
C12	C13	1.518110
C12	H25	1.088013
C12	H24	1.089437
C13	H26	1.089783
C13	H27	1.090338
C13	H28	1.090120
C14	H29	1.091811
C14	C16	1.517155
C14	H30	1.088808
C15	H32	1.091834
C15	C17	1.506297
C15	H31	1.089060
C16	H34	1.091800
C16	C18	1.521097
C16	H33	1.092228
C17	H38	1.090084
C17	H40	1.089974
C17	H39	1.089946
C18	H35	1.090965
C18	H37	1.090015
C18	H36	1.091144

Solvation input


CPCM Dielectric	-0.04998072Eh
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	-1541.03620663	Eh
Nuclear Repulsion	1922.17900292	Eh
Electronic Energy	-3463.21520954	Eh
One Electron Energy	-5934.76262980	Eh
Two Electron Energy	2471.54742025	Eh
Potential Energy	-3076.99286115	Eh
Kinetic Energy	1535.95665452	Eh
Virial Ratio	2.00330709
Dispersion correction	-0.020495271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.81209	-1.46638	0.34571
y	-6.34834	3.38063	-2.96771
z	7.61332	-6.52412	1.08921
μ [Debye]			8.08323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03620663	Eh
Final Single Point Energy	-1541.0567019
CPCM Dielectric	-0.04998072	Eh
Nuclear Repulsion	1922.17900292	Eh
Dispersion correction	-0.020495271	Eh

Report data

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