Pyraclofos_CONF573_water

Title:	Pyraclofos_CONF573_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393523
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_CONF573_water
Cl	-7.188176	-0.838360	0.982368
S	4.541090	-0.641412	-0.653082
P	2.865426	0.289978	0.091014
O	1.784660	0.161435	-1.113512
O	3.218238	1.837891	-0.009149
O	2.371825	-0.215743	1.393672
N	-1.618042	0.578956	-0.390935
N	-1.293157	1.859353	-0.585807
C	4.322278	-2.324156	0.049077
C	3.173784	-3.116911	-0.545688
C	0.498848	0.564339	-0.849597
C	-2.944685	0.232173	-0.065141
C	-0.555065	-0.248499	-0.537469
C	-0.008733	1.871926	-0.863644
C	3.282020	-3.331495	-2.044419
C	4.048534	2.474684	0.993968
C	-3.265697	-1.069368	0.301266
C	-3.940217	1.202412	-0.107470
C	-4.572242	-1.400308	0.619476
C	-5.245038	0.873732	0.216498
C	3.214628	3.066536	2.100591
C	-5.556405	-0.426846	0.577558
H	4.235783	-2.231276	1.129987
H	5.276667	-2.810271	-0.159724
H	3.170675	-4.083505	-0.034873
H	2.220203	-2.645345	-0.296669
H	-0.603664	-1.319230	-0.434885
H	2.475652	-3.970709	-2.403453
H	4.226716	-3.810390	-2.306679
H	3.222464	-2.390485	-2.591998
H	0.507189	2.797162	-1.067477
H	4.598293	3.246857	0.459217
H	4.779352	1.763030	1.385170
H	-2.514845	-1.845038	0.354526
H	-3.707102	2.217989	-0.390365
H	-4.809655	-2.416055	0.903566
H	-6.010386	1.636851	0.181047
H	2.687206	2.300244	2.667215
H	3.870205	3.599234	2.789814
H	2.487175	3.779986	1.713660

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	1.730864
S2	P3	2.056457
S2	C9	1.836446
P3	O6	1.481996
P3	O5	1.590768
P3	O4	1.623410
O4	C11	1.373061
O5	C16	1.449531
N7	C12	1.409391
N7	N8	1.335268
N7	C13	1.355018
N8	C14	1.314190
C9	C10	1.516985
C9	H24	1.091221
C9	H23	1.088336
C10	H25	1.093273
C10	C15	1.517879
C10	H26	1.092567
C11	C14	1.402719
C11	C13	1.367063
C12	C18	1.390769
C12	C17	1.389716
C13	H27	1.076731
C14	H31	1.078789
C15	H29	1.091133
C15	H30	1.090362
C15	H28	1.089830
C16	H33	1.092513
C16	H32	1.088322
C16	C21	1.506752
C17	H34	1.080870
C17	C19	1.384861
C18	H35	1.079708
C18	C20	1.384032
C19	H36	1.081117
C19	C22	1.384905
C20	H37	1.081372
C20	C22	1.385214
C21	H39	1.090219
C21	H40	1.089915
C21	H38	1.089238

Solvation input


CPCM Dielectric	-0.03472607Eh
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	-2079.46472369	Eh
Nuclear Repulsion	2236.81188462	Eh
Electronic Energy	-4316.27660831	Eh
One Electron Energy	-7305.36144792	Eh
Two Electron Energy	2989.08483961	Eh
Potential Energy	-4153.00039544	Eh
Kinetic Energy	2073.53567175	Eh
Virial Ratio	2.00285939
Dispersion correction	-0.018406096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.85729	-30.30793	1.54936
y	-4.69346	3.90583	-0.78763
z	0.09673	-0.28635	-0.18962
μ [Debye]			4.44402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46472369	Eh
Final Single Point Energy	-2079.48312979
CPCM Dielectric	-0.03472607	Eh
Nuclear Repulsion	2236.81188462	Eh
Dispersion correction	-0.018406096	Eh

Report data

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