Pyraclofos_CONF180_gas

Title:	Pyraclofos_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393742
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_CONF180_gas
Cl	-6.777834	-0.681262	-0.987166
S	2.725186	0.556333	-1.480057
P	3.273525	0.366887	0.523858
O	2.012705	1.002977	1.344776
O	4.369328	1.480161	0.791410
O	3.665110	-0.987658	0.931146
N	-1.200023	-0.304859	0.913249
N	-0.695841	-1.267616	1.684381
C	2.654862	-1.207200	-1.982083
C	1.337432	-1.888628	-1.659773
C	0.842358	0.309218	1.320736
C	-2.523328	-0.397061	0.449052
C	-0.298509	0.675798	0.662316
C	0.542405	-0.917081	1.943262
C	0.136321	-1.277878	-2.361666
C	4.215103	2.865971	0.477641
C	-2.985157	0.453602	-0.547685
C	-3.379695	-1.349821	0.989860
C	-4.294553	0.368544	-0.988098
C	-4.685408	-1.440548	0.542442
C	5.539186	3.549930	0.716682
C	-5.144107	-0.577116	-0.440123
H	3.495454	-1.722789	-1.522754
H	2.828457	-1.177679	-3.059324
H	1.438762	-2.937403	-1.954633
H	1.186879	-1.897749	-0.579634
H	-0.510269	1.548390	0.070643
H	-0.785399	-1.774570	-2.061292
H	0.221390	-1.363984	-3.446004
H	0.033136	-0.219467	-2.121443
H	1.183949	-1.539179	2.546299
H	3.434237	3.299797	1.105522
H	3.912691	2.981531	-0.567919
H	-2.334232	1.183837	-1.007490
H	-3.020606	-2.018889	1.757808
H	-4.646781	1.034861	-1.762782
H	-5.347594	-2.182769	0.965896
H	5.450023	4.611470	0.487633
H	5.851316	3.453395	1.755386
H	6.318984	3.131434	0.082449

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	1.726026
S2	P3	2.086202
S2	C9	1.834945
P3	O6	1.467656
P3	O5	1.584849
P3	O4	1.633458
O4	C11	1.360732
O5	C16	1.429233
N7	C12	1.405388
N7	C13	1.355501
N7	N8	1.332571
N8	C14	1.312687
C9	H23	1.087847
C9	H24	1.091538
C9	C10	1.517844
C10	H25	1.094139
C10	H26	1.090619
C10	C15	1.519321
C11	C13	1.367288
C11	C14	1.407594
C12	C17	1.389388
C12	C18	1.390536
C13	H27	1.075331
C14	H31	1.078072
C15	H28	1.089264
C15	H29	1.091073
C15	H30	1.090224
C16	C21	1.509350
C16	H33	1.094533
C16	H32	1.091875
C17	H34	1.080910
C17	C19	1.384094
C18	H35	1.079973
C18	C20	1.383221
C19	C22	1.384302
C19	H36	1.080823
C20	C22	1.386129
C20	H37	1.081062
C21	H39	1.088876
C21	H38	1.089624
C21	H40	1.088795

Total SCF energy

	Value	Units
Total Energy	-2079.44969711	Eh
Nuclear Repulsion	2300.14704444	Eh
Electronic Energy	-4379.59674155	Eh
One Electron Energy	-7430.65991166	Eh
Two Electron Energy	3051.06317011	Eh
Potential Energy	-4153.03631108	Eh
Kinetic Energy	2073.58661398	Eh
Virial Ratio	2.00282751
Dispersion correction	-0.021199583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58545	-23.63005	-0.04460
y	4.66469	-3.41777	1.24692
z	-7.74852	6.86439	-0.88413
μ [Debye]			3.88694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44969711	Eh
Final Single Point Energy	-2079.47089669
Nuclear Repulsion	2300.14704444	Eh
Dispersion correction	-0.021199583	Eh

Report data

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