Pyraclofos_CONF67_gas

Title:	Pyraclofos_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393697
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_CONF67_gas
Cl	-6.663849	-0.734703	-1.162072
S	2.796140	0.386955	-1.477320
P	3.309509	0.329789	0.546611
O	2.066676	1.083609	1.297144
O	4.450193	1.411535	0.744260
O	3.622831	-1.010983	1.056608
N	-1.162533	-0.198063	0.908414
N	-0.717152	-1.051423	1.830020
C	2.682402	-1.407070	-1.844211
C	1.341397	-2.025643	-1.493553
C	0.875207	0.425880	1.317129
C	-2.467188	-0.330268	0.403545
C	-0.226659	0.719304	0.562106
C	0.517930	-0.692998	2.091716
C	0.175684	-1.453550	-2.282369
C	4.368278	2.769913	0.296994
C	-2.846433	0.328330	-0.759270
C	-3.385935	-1.131742	1.071766
C	-4.138931	0.207313	-1.240052
C	-4.674048	-1.260790	0.584838
C	4.101470	3.707106	1.451907
C	-5.051342	-0.585444	-0.565301
H	3.501394	-1.908919	-1.333675
H	2.872453	-1.464885	-2.917706
H	1.421805	-3.099335	-1.688064
H	1.165234	-1.930663	-0.421009
H	-0.392228	1.503208	-0.155416
H	0.290484	-1.637439	-3.352179
H	0.093684	-0.375243	-2.140769
H	-0.767408	-1.900420	-1.968649
H	1.117977	-1.236067	2.803949
H	3.605535	2.885752	-0.479626
H	5.329590	2.988522	-0.168212
H	-2.142588	0.929807	-1.317439
H	-3.088847	-1.654091	1.969148
H	-4.428225	0.723800	-2.144362
H	-5.385920	-1.884470	1.107228
H	3.120748	3.536092	1.891773
H	4.854439	3.594262	2.231071
H	4.138290	4.737849	1.097637

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	1.725860
S2	C9	1.834686
S2	P3	2.088806
P3	O6	1.468311
P3	O5	1.584424
P3	O4	1.635903
O4	C11	1.361104
O5	C16	1.432462
N7	C12	1.405167
N7	C13	1.355489
N7	N8	1.332646
N8	C14	1.312395
C9	H23	1.087772
C9	H24	1.091720
C9	C10	1.517856
C10	H25	1.094127
C10	H26	1.091057
C10	C15	1.519345
C11	C13	1.367577
C11	C14	1.406954
C12	C17	1.389142
C12	C18	1.390315
C13	H27	1.075526
C14	H31	1.078080
C15	H30	1.089741
C15	H28	1.091553
C15	H29	1.090651
C16	H32	1.094685
C16	H33	1.090104
C16	C21	1.511073
C17	H34	1.081076
C17	C19	1.384322
C18	H35	1.080002
C18	C20	1.383108
C19	C22	1.384286
C19	H36	1.080845
C20	C22	1.386096
C20	H37	1.081032
C21	H40	1.090548
C21	H39	1.089400
C21	H38	1.088367

Total SCF energy

	Value	Units
Total Energy	-2079.44828437	Eh
Nuclear Repulsion	2314.86151194	Eh
Electronic Energy	-4394.30979631	Eh
One Electron Energy	-7460.06889216	Eh
Two Electron Energy	3065.75909586	Eh
Potential Energy	-4153.02756211	Eh
Kinetic Energy	2073.57927773	Eh
Virial Ratio	2.00283037
Dispersion correction	-0.021756866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30876	-20.35452	-0.04576
y	4.35347	-3.17325	1.18022
z	-5.55786	4.61102	-0.94684
μ [Debye]			3.84772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44828437	Eh
Final Single Point Energy	-2079.47004124
Nuclear Repulsion	2314.86151194	Eh
Dispersion correction	-0.021756866	Eh

Report data

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