Pyraclofos_CONF471_gas

Title:	Pyraclofos_CONF471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393710
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_CONF471_gas
Cl	-6.673615	-1.171787	1.308378
S	3.670689	-0.868859	-0.820786
P	2.896353	0.870296	-0.016466
O	1.863630	1.468575	-1.132408
O	4.111310	1.871046	-0.227287
O	2.291325	0.738845	1.323025
N	-1.385788	0.178868	-0.935330
N	-1.091660	-0.168596	-2.186260
C	3.066347	-2.095327	0.394680
C	1.619538	-2.504586	0.191240
C	0.636290	0.896437	-1.254851
C	-2.640723	-0.147187	-0.393895
C	-0.366990	0.832942	-0.324655
C	0.133631	0.252782	-2.398016
C	1.217577	-3.609970	1.158461
C	3.997215	3.272817	0.076959
C	-3.699814	-0.444625	-1.243371
C	-2.829515	-0.177816	0.981817
C	-4.938563	-0.764149	-0.718139
C	-4.073413	-0.484686	1.506789
C	4.214852	3.553301	1.546810
C	-5.124894	-0.778312	0.655446
H	3.237351	-1.706492	1.397630
H	3.735545	-2.946736	0.254051
H	0.975188	-1.636105	0.336331
H	1.472376	-2.831933	-0.839938
H	-0.417323	1.211918	0.680602
H	0.174940	-3.891582	1.014995
H	1.333498	-3.291962	2.195433
H	1.822725	-4.506894	1.017684
H	0.621376	0.091714	-3.346037
H	3.030863	3.658274	-0.257054
H	4.764108	3.755577	-0.527753
H	-3.549819	-0.428953	-2.312887
H	-2.010418	0.014084	1.661425
H	-5.760657	-0.995640	-1.380815
H	-4.215829	-0.508055	2.577929
H	4.194776	4.630752	1.715189
H	3.440106	3.099694	2.162571
H	5.182515	3.180537	1.880617

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	1.726175
S2	P3	2.066685
S2	C9	1.829429
P3	O5	1.588102
P3	O4	1.633946
P3	O6	1.475661
O4	C11	1.359668
O5	C16	1.438939
N7	C12	1.405107
N7	C13	1.355982
N7	N8	1.331191
N8	C14	1.312912
C9	H23	1.089194
C9	C10	1.517279
C9	H24	1.092016
C10	C15	1.522814
C10	H26	1.091852
C10	H25	1.091099
C11	C14	1.404914
C11	C13	1.369623
C12	C18	1.388944
C12	C17	1.389875
C13	H27	1.075499
C14	H31	1.078231
C15	H29	1.090815
C15	H30	1.091098
C15	H28	1.089486
C16	C21	1.512117
C16	H32	1.092693
C16	H33	1.089430
C17	H34	1.080097
C17	C19	1.382918
C18	H35	1.081486
C18	C20	1.384575
C19	C22	1.386238
C19	H36	1.081002
C20	C22	1.384418
C20	H37	1.080819
C21	H40	1.089381
C21	H38	1.090713
C21	H39	1.088647

Total SCF energy

	Value	Units
Total Energy	-2079.45210135	Eh
Nuclear Repulsion	2274.57784492	Eh
Electronic Energy	-4354.02994627	Eh
One Electron Energy	-7379.88173672	Eh
Two Electron Energy	3025.85179045	Eh
Potential Energy	-4153.03371790	Eh
Kinetic Energy	2073.58161655	Eh
Virial Ratio	2.00283108
Dispersion correction	-0.019418825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.06291	-23.52230	0.54061
y	-1.76170	2.12543	0.36372
z	6.56756	-6.39258	0.17497
μ [Debye]			1.71486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45210135	Eh
Final Single Point Energy	-2079.47152018
Nuclear Repulsion	2274.57784492	Eh
Dispersion correction	-0.019418825	Eh

Report data

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