Pyraclofos_CONF371_water

Title:	Pyraclofos_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393546
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF371_water
Cl	-6.697530	-1.149444	-1.315814
S	2.673241	0.797837	-1.415790
P	3.088456	0.749492	0.610701
O	1.796066	1.357243	1.380357
O	4.022710	2.006108	0.866636
O	3.530084	-0.577338	1.102527
N	-1.325486	-0.162331	0.935571
N	-0.840799	-0.971613	1.881475
C	2.627986	-0.985420	-1.848980
C	1.317615	-1.677986	-1.529668
C	0.652076	0.602134	1.375838
C	-2.605318	-0.394412	0.393837
C	-0.448587	0.809581	0.590815
C	0.363735	-0.524790	2.159844
C	0.132843	-1.136128	-2.309767
C	5.411085	1.981919	0.450972
C	-3.462520	-1.298545	1.011279
C	-3.014916	0.272343	-0.755285
C	-4.720539	-1.533685	0.482800
C	-4.276819	0.045091	-1.278669
C	6.304404	1.444020	1.539175
C	-5.122968	-0.858765	-0.658266
H	3.475689	-1.473749	-1.373162
H	2.815264	-0.989631	-2.924273
H	1.457294	-2.735861	-1.769846
H	1.125943	-1.635958	-0.455275
H	-0.652825	1.570421	-0.142716
H	-0.032018	-0.075484	-2.115485
H	-0.783115	-1.664826	-2.045170
H	0.284600	-1.254999	-3.384100
H	0.976745	-1.005772	2.905833
H	5.653906	3.016739	0.217568
H	5.517609	1.403913	-0.470660
H	-3.158561	-1.824147	1.904404
H	-2.365952	0.968470	-1.267824
H	-5.379300	-2.239670	0.969587
H	-4.584669	0.570219	-2.172225
H	7.342027	1.524205	1.213143
H	6.199312	2.015798	2.461325
H	6.102864	0.394752	1.752025

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730927
S2	P3	2.069156
S2	C9	1.835676
P3	O5	1.586637
P3	O4	1.622345
P3	O6	1.482365
O4	C11	1.370738
O5	C16	1.449464
N7	C12	1.409009
N7	C13	1.353670
N7	N8	1.335887
N8	C14	1.314550
C9	H23	1.087873
C9	H24	1.091488
C9	C10	1.516140
C10	H25	1.093753
C10	H26	1.092165
C10	C15	1.518502
C11	C14	1.402770
C11	C13	1.367755
C12	C18	1.390257
C12	C17	1.390499
C13	H27	1.076410
C14	H31	1.078714
C15	H29	1.090189
C15	H30	1.091491
C15	H28	1.090821
C16	H33	1.093089
C16	H32	1.088252
C16	C21	1.507163
C17	C19	1.384627
C17	H34	1.079963
C18	H35	1.080946
C18	C20	1.384909
C19	H36	1.081361
C19	C22	1.385459
C20	H37	1.081191
C20	C22	1.384855
C21	H38	1.090591
C21	H39	1.090108
C21	H40	1.089443

Solvation input


CPCM Dielectric	-0.03415827Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2079.46612960	Eh
Nuclear Repulsion	2299.93845876	Eh
Electronic Energy	-4379.40458837	Eh
One Electron Energy	-7431.03393063	Eh
Two Electron Energy	3051.62934227	Eh
Potential Energy	-4152.99325998	Eh
Kinetic Energy	2073.52713038	Eh
Virial Ratio	2.00286420
Dispersion correction	-0.021549937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.58051	-27.85903	0.72148
y	-2.10134	2.96890	0.86756
z	-5.30850	3.51647	-1.79203
μ [Debye]			5.38272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4661296	Eh
Final Single Point Energy	-2079.48767954
CPCM Dielectric	-0.03415827	Eh
Nuclear Repulsion	2299.93845876	Eh
Dispersion correction	-0.021549937	Eh

Report data

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