propisochlor_CONF53_gas

Title:	propisochlor_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366237
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF53_gas
Cl	1.756260	1.275664	2.435771
O	-2.439455	-0.315753	-1.129105
O	-1.282988	2.060728	1.130091
N	-0.480486	0.171418	0.162727
C	0.631099	-0.563326	-0.347194
C	1.182664	-1.596168	0.419992
C	1.124569	-0.251866	-1.619783
C	-1.796513	-0.451446	0.091761
C	0.623635	-1.964597	1.771885
C	2.254414	-2.306330	-0.114398
C	-3.060220	0.930932	-1.424963
C	2.205254	-0.975559	-2.106769
C	-0.345059	1.401579	0.740527
C	2.765392	-1.998690	-1.361452
C	0.507403	0.826803	-2.461368
C	1.659801	-2.424821	2.789872
C	-3.532134	0.827323	-2.864042
C	-4.215102	1.246858	-0.486117
C	1.071896	1.928523	0.920450
H	-2.387973	-0.074874	0.928703
H	-1.653803	-1.523143	0.229218
H	0.083722	-1.115434	2.189211
H	-0.122397	-2.756074	1.640375
H	2.701770	-3.109710	0.455191
H	-2.323456	1.741334	-1.356695
H	2.604397	-0.740191	-3.085479
H	3.602941	-2.559262	-1.755436
H	1.089980	0.988895	-3.366991
H	-0.503339	0.552092	-2.759791
H	0.437492	1.786648	-1.947079
H	1.191706	-2.557572	3.764777
H	2.455336	-1.688416	2.898168
H	2.116292	-3.377922	2.524126
H	-2.707393	0.605108	-3.542037
H	-4.279452	0.040346	-2.975382
H	-3.982369	1.767186	-3.183062
H	-4.952375	0.442353	-0.490906
H	-4.712881	2.160715	-0.811978
H	-3.883678	1.419085	0.536500
H	1.021030	3.009180	1.023312
H	1.754074	1.666014	0.116215

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	C19	1.786275
O2	C8	1.386471
O2	C11	1.423764
O3	C13	1.210764
N4	C8	1.457711
N4	C13	1.365829
N4	C5	1.426706
C5	C7	1.400001
C5	C6	1.399843
C6	C9	1.508598
C6	C10	1.392318
C7	C12	1.388801
C7	C15	1.500895
C8	H20	1.091835
C8	H21	1.089860
C9	C16	1.523727
C9	H23	1.095580
C9	H22	1.089378
C10	H24	1.081655
C10	C14	1.382347
C11	H25	1.097376
C11	C17	1.518020
C11	C18	1.521510
C12	H26	1.082860
C12	C14	1.384214
C13	C19	1.522433
C14	H27	1.082106
C15	H30	1.091184
C15	H28	1.088955
C15	H29	1.089092
C16	H33	1.089682
C16	H31	1.089576
C16	H32	1.089448
C17	H34	1.090529
C17	H36	1.089875
C17	H35	1.090969
C18	H38	1.090460
C18	H39	1.088692
C18	H37	1.091248
C19	H41	1.086771
C19	H40	1.086732

Total SCF energy

	Value	Units
Total Energy	-1250.34819306	Eh
Nuclear Repulsion	1707.09978812	Eh
Electronic Energy	-2957.44798118	Eh
One Electron Energy	-5101.50905475	Eh
Two Electron Energy	2144.06107356	Eh
Potential Energy	-2496.43164202	Eh
Kinetic Energy	1246.08344896	Eh
Virial Ratio	2.00342252
Dispersion correction	-0.024026166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.84807	14.30244	0.45437
y	-5.32722	4.89979	-0.42743
z	-12.15461	11.42044	-0.73417
μ [Debye]			2.44879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34819306	Eh
Final Single Point Energy	-1250.37221923
Nuclear Repulsion	1707.09978812	Eh
Dispersion correction	-0.024026166	Eh

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