Pyraclofos_CONF230_gas

Title:	Pyraclofos_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393737
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_CONF230_gas
Cl	-6.529819	-1.552995	1.352037
S	3.722829	-0.621722	-0.383334
P	2.773950	1.199312	-0.063177
O	1.805339	1.451448	-1.339286
O	3.862339	2.281757	-0.475549
O	2.125259	1.297937	1.257996
N	-1.314182	-0.102564	-0.995393
N	-0.905566	-0.693796	-2.116474
C	3.031899	-1.634770	0.978161
C	1.661963	-2.223240	0.691051
C	0.645626	0.739229	-1.389190
C	-2.554853	-0.447060	-0.431337
C	-0.407983	0.782765	-0.514436
C	0.284770	-0.199539	-2.369961
C	1.621303	-3.146787	-0.514790
C	4.960156	2.564984	0.403388
C	-2.795596	-0.236345	0.920154
C	-3.542883	-1.009352	-1.230458
C	-4.022748	-0.568154	1.468464
C	-4.764201	-1.352732	-0.679627
C	4.602594	3.617648	1.427429
C	-5.003688	-1.127089	0.667115
H	3.024495	-1.028175	1.881322
H	3.772866	-2.425376	1.112625
H	1.357080	-2.773749	1.586282
H	0.937933	-1.414989	0.575053
H	-0.564514	1.376745	0.368629
H	0.618006	-3.542622	-0.666400
H	2.299342	-3.993015	-0.390575
H	1.904936	-2.622577	-1.427043
H	0.846524	-0.518106	-3.233585
H	5.764716	2.908452	-0.245946
H	5.305171	1.645783	0.886828
H	-2.026651	0.164995	1.566312
H	-3.351414	-1.181999	-2.279431
H	-4.205571	-0.404098	2.521019
H	-5.531907	-1.790519	-1.302141
H	3.824390	3.270127	2.104589
H	5.484605	3.861458	2.020243
H	4.259950	4.533048	0.946336

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	1.726149
S2	P3	2.078229
S2	C9	1.832299
P3	O6	1.475136
P3	O5	1.589443
P3	O4	1.621800
O4	C11	1.361867
O5	C16	1.434556
N7	C12	1.405739
N7	C13	1.355110
N7	N8	1.331670
N8	C14	1.313562
C9	H24	1.091866
C9	H23	1.087985
C9	C10	1.518372
C10	H25	1.094282
C10	C15	1.519423
C10	H26	1.091304
C11	C14	1.404783
C11	C13	1.370103
C12	C17	1.388843
C12	C18	1.389593
C13	H27	1.075694
C14	H31	1.078378
C15	H29	1.091452
C15	H30	1.089701
C15	H28	1.089163
C16	H33	1.094386
C16	H32	1.089459
C16	C21	1.511493
C17	H34	1.081605
C17	C19	1.384429
C18	H35	1.080191
C18	C20	1.383092
C19	C22	1.384490
C19	H36	1.080838
C20	H37	1.080997
C20	C22	1.386356
C21	H39	1.090328
C21	H40	1.089409
C21	H38	1.088539

Total SCF energy

	Value	Units
Total Energy	-2079.45271232	Eh
Nuclear Repulsion	2293.48110721	Eh
Electronic Energy	-4372.93381953	Eh
One Electron Energy	-7417.62012787	Eh
Two Electron Energy	3044.68630834	Eh
Potential Energy	-4153.03930289	Eh
Kinetic Energy	2073.58659057	Eh
Virial Ratio	2.00282897
Dispersion correction	-0.020613638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.89199	-26.98350	0.90849
y	-1.63841	1.60111	-0.03730
z	4.67781	-4.22668	0.45113
μ [Debye]			2.57998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45271232	Eh
Final Single Point Energy	-2079.47332596
Nuclear Repulsion	2293.48110721	Eh
Dispersion correction	-0.020613638	Eh

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