propisochlor_CONF65_gas

Title:	propisochlor_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366232
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_CONF65_gas
Cl	1.607834	1.282423	2.530415
O	-2.422132	-0.373804	-1.187710
O	-1.429069	1.966264	1.159651
N	-0.518920	0.137309	0.173718
C	0.633695	-0.542210	-0.320695
C	1.199550	-1.574109	0.437155
C	1.146844	-0.185129	-1.573176
C	-1.805364	-0.534966	0.043490
C	0.616561	-1.992203	1.764387
C	2.306031	-2.237489	-0.086436
C	-3.120620	0.842173	-1.434957
C	2.260612	-0.863763	-2.050266
C	-0.452520	1.357731	0.782483
C	2.834868	-1.886102	-1.314475
C	0.514763	0.894517	-2.402355
C	1.637807	-2.449356	2.798483
C	-3.533822	0.795488	-2.894381
C	-4.327404	1.013478	-0.524947
C	0.935305	1.939295	1.011288
H	-2.432950	-0.219556	0.879404
H	-1.619924	-1.604508	0.140865
H	0.042445	-1.169059	2.188244
H	-0.103612	-2.799980	1.593316
H	2.765603	-3.039426	0.475449
H	-2.449683	1.697282	-1.288803
H	2.674297	-0.594487	-3.014049
H	3.697825	-2.412402	-1.700916
H	0.425238	1.844455	-1.872451
H	1.100261	1.082376	-3.301121
H	-0.489194	0.606888	-2.711016
H	1.146529	-2.627757	3.754497
H	2.404079	-1.690369	2.952691
H	2.134012	-3.378014	2.518207
H	-4.214851	-0.035319	-3.082821
H	-4.042408	1.718152	-3.172895
H	-2.671997	0.678844	-3.551692
H	-5.006313	0.163966	-0.612676
H	-4.876348	1.912717	-0.806034
H	-4.045382	1.134921	0.519678
H	0.836870	3.014589	1.134393
H	1.648202	1.721809	0.220297

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	1.786483
O2	C8	1.386445
O2	C11	1.423944
O3	C13	1.210874
N4	C8	1.457344
N4	C13	1.365443
N4	C5	1.426433
C5	C7	1.399835
C5	C6	1.399766
C6	C9	1.508716
C6	C10	1.392308
C7	C12	1.388754
C7	C15	1.500900
C8	H21	1.089858
C8	H20	1.091833
C9	C16	1.523577
C9	H23	1.095636
C9	H22	1.089417
C10	H24	1.081677
C10	C14	1.382469
C11	H25	1.096690
C11	C17	1.517509
C11	C18	1.521115
C12	H26	1.082831
C12	C14	1.384318
C13	C19	1.522047
C14	H27	1.082138
C15	H28	1.091419
C15	H29	1.088981
C15	H30	1.089005
C16	H33	1.089578
C16	H31	1.089561
C16	H32	1.089502
C17	H36	1.090140
C17	H35	1.089742
C17	H34	1.090665
C18	H38	1.090404
C18	H39	1.088819
C18	H37	1.091002
C19	H40	1.086785
C19	H41	1.086825

Total SCF energy

	Value	Units
Total Energy	-1250.34825359	Eh
Nuclear Repulsion	1705.89886148	Eh
Electronic Energy	-2956.24711506	Eh
One Electron Energy	-5099.11607612	Eh
Two Electron Energy	2142.86896106	Eh
Potential Energy	-2496.43656551	Eh
Kinetic Energy	1246.08831193	Eh
Virial Ratio	2.00341865
Dispersion correction	-0.023955330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47178	13.94211	0.47033
y	-5.69750	5.29705	-0.40045
z	-12.52301	11.79870	-0.72431
μ [Debye]			2.41965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34825359	Eh
Final Single Point Energy	-1250.37220892
Nuclear Repulsion	1705.89886148	Eh
Dispersion correction	-0.023955330	Eh

Report data

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