Pyraclofos_CONF276_gas

Title:	Pyraclofos_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393728
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_CONF276_gas
Cl	-6.566684	-1.348792	1.645453
S	3.723248	-0.651891	-0.690322
P	2.764585	1.162754	-0.358252
O	1.690253	1.349743	-1.557512
O	3.795582	2.243630	-0.903275
O	2.221612	1.301038	1.006285
N	-1.384748	-0.205291	-0.940019
N	-1.015240	-0.889567	-2.021231
C	3.144812	-1.639588	0.736107
C	1.744060	-2.201914	0.574914
C	0.544817	0.616982	-1.491875
C	-2.611823	-0.487328	-0.314375
C	-0.469551	0.726698	-0.578531
C	0.156680	-0.409205	-2.368687
C	1.382730	-3.134757	1.722651
C	4.935345	2.608970	-0.112466
C	-3.604535	-1.161081	-1.016251
C	-2.839921	-0.097222	0.999116
C	-4.818105	-1.431043	-0.409908
C	-4.059372	-0.356451	1.601251
C	4.600145	3.682672	0.898192
C	-5.046773	-1.022241	0.894855
H	3.233194	-1.034946	1.637642
H	3.879971	-2.444236	0.804709
H	1.029145	-1.379235	0.533566
H	1.666799	-2.729416	-0.377817
H	-0.591920	1.394457	0.255711
H	1.421609	-2.619421	2.683246
H	2.060929	-3.987970	1.776552
H	0.373212	-3.525634	1.600283
H	0.686988	-0.799505	-3.222507
H	5.675975	2.963786	-0.828227
H	5.355419	1.724263	0.375851
H	-3.423554	-1.473764	-2.034236
H	-2.069127	0.394491	1.576739
H	-5.588845	-1.953919	-0.958675
H	-4.232235	-0.049645	2.623196
H	3.897630	3.323946	1.647850
H	5.510471	3.996858	1.409444
H	4.171032	4.558239	0.412459

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	1.726315
S2	C9	1.828889
S2	P3	2.079000
P3	O6	1.475094
P3	O5	1.590062
P3	O4	1.620919
O4	C11	1.361349
O5	C16	1.434542
N7	C12	1.405947
N7	C13	1.355309
N7	N8	1.331837
N8	C14	1.313343
C9	H23	1.089114
C9	H24	1.092073
C9	C10	1.517992
C10	C15	1.522516
C10	H26	1.091753
C10	H25	1.090694
C11	C14	1.404461
C11	C13	1.369371
C12	C18	1.389054
C12	C17	1.389982
C13	H27	1.075563
C14	H31	1.078225
C15	H28	1.090791
C15	H29	1.091252
C15	H30	1.089443
C16	H33	1.094359
C16	H32	1.089376
C16	C21	1.512159
C17	C19	1.383215
C17	H34	1.080194
C18	H35	1.081459
C18	C20	1.384495
C19	C22	1.386295
C19	H36	1.081011
C20	H37	1.080918
C20	C22	1.384642
C21	H39	1.090314
C21	H40	1.089354
C21	H38	1.088209

Total SCF energy

	Value	Units
Total Energy	-2079.45303684	Eh
Nuclear Repulsion	2278.15429050	Eh
Electronic Energy	-4357.60732735	Eh
One Electron Energy	-7386.95472836	Eh
Two Electron Energy	3029.34740101	Eh
Potential Energy	-4153.03447402	Eh
Kinetic Energy	2073.58143717	Eh
Virial Ratio	2.00283162
Dispersion correction	-0.019753364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.89672	-26.95836	0.93836
y	-1.53801	1.53742	-0.00059
z	8.04793	-7.67072	0.37722
μ [Debye]			2.57063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45303684	Eh
Final Single Point Energy	-2079.47279021
Nuclear Repulsion	2278.1542905	Eh
Dispersion correction	-0.019753364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License