Pyraclofos_CONF525_gas

Title:	Pyraclofos_CONF525_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393702
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_CONF525_gas
Cl	-6.608287	-1.358149	-1.281074
S	2.920662	0.684146	-1.384418
P	3.232969	0.894809	0.662446
O	1.820190	1.440477	1.247575
O	4.023537	2.262585	0.833030
O	3.790711	-0.304134	1.312823
N	-1.206629	-0.244820	0.810135
N	-0.609182	-1.125721	1.609074
C	3.233398	-1.105700	-1.615521
C	2.090696	-2.018126	-1.208182
C	0.745511	0.607295	1.219522
C	-2.498608	-0.502646	0.322234
C	-0.419040	0.823356	0.534448
C	0.576740	-0.626447	1.874898
C	0.787065	-1.749623	-1.939724
C	5.449009	2.273400	0.990586
C	-2.937480	-1.815336	0.198720
C	-3.337601	0.544063	-0.035328
C	-4.204552	-2.076039	-0.290191
C	-4.601618	0.282930	-0.536850
C	6.188544	1.960019	-0.291540
C	-5.031225	-1.027542	-0.663175
H	4.150022	-1.363890	-1.088493
H	3.432580	-1.188488	-2.686090
H	2.419364	-3.043308	-1.404780
H	1.941658	-1.953329	-0.130110
H	-0.710908	1.619824	-0.127961
H	0.902423	-1.862459	-3.019247
H	0.426279	-0.739399	-1.748061
H	0.010832	-2.442946	-1.616894
H	1.270478	-1.147866	2.514829
H	5.736887	1.579302	1.782629
H	5.680937	3.281950	1.330130
H	-2.287587	-2.628023	0.489027
H	-3.026837	1.571903	0.096070
H	-4.545333	-3.097255	-0.388072
H	-5.253823	1.100023	-0.811145
H	7.256187	2.118785	-0.137030
H	6.050825	0.923858	-0.599398
H	5.864471	2.604247	-1.107619

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	1.725753
S2	P3	2.081242
S2	C9	1.831601
P3	O5	1.588996
P3	O4	1.623599
P3	O6	1.473611
O4	C11	1.360115
O5	C16	1.434194
N7	C13	1.355470
N7	C12	1.404896
N7	N8	1.330877
N8	C14	1.313906
C9	C10	1.517964
C9	H24	1.092083
C9	H23	1.088403
C10	H26	1.090252
C10	H25	1.094382
C10	C15	1.518783
C11	C14	1.407168
C11	C13	1.368279
C12	C18	1.388294
C12	C17	1.389611
C13	H27	1.076259
C14	H31	1.078268
C15	H28	1.091517
C15	H30	1.089703
C15	H29	1.089704
C16	H33	1.089153
C16	H32	1.091777
C16	C21	1.512933
C17	H34	1.080324
C17	C19	1.382921
C18	H35	1.081802
C18	C20	1.384722
C19	H36	1.081015
C19	C22	1.386309
C20	H37	1.080856
C20	C22	1.384867
C21	H38	1.090386
C21	H40	1.089054
C21	H39	1.089666

Total SCF energy

	Value	Units
Total Energy	-2079.45022650	Eh
Nuclear Repulsion	2295.74170864	Eh
Electronic Energy	-4375.19193514	Eh
One Electron Energy	-7422.15689771	Eh
Two Electron Energy	3046.96496257	Eh
Potential Energy	-4153.04348154	Eh
Kinetic Energy	2073.59325504	Eh
Virial Ratio	2.00282455
Dispersion correction	-0.021532508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.67910	-30.05027	0.62883
y	-2.46826	2.94184	0.47357
z	-6.59629	5.76190	-0.83438
μ [Debye]			2.91575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4502265	Eh
Final Single Point Energy	-2079.47175901
Nuclear Repulsion	2295.74170864	Eh
Dispersion correction	-0.021532508	Eh

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