propisochlor_CONF15_gas

Title:	propisochlor_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366255
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_CONF15_gas
Cl	0.780051	1.488801	2.497333
O	-2.261128	-0.416439	-0.928300
O	-0.933387	2.626376	-0.173006
N	-0.096932	0.574565	-0.649026
C	0.996356	-0.341834	-0.599229
C	1.012188	-1.398051	0.312226
C	2.032350	-0.162873	-1.528957
C	-1.212119	0.253108	-1.532193
C	-0.092044	-1.666182	1.296913
C	2.105541	-2.263969	0.287418
C	-3.335653	0.349028	-0.386925
C	3.098587	-1.049234	-1.522139
C	-0.060212	1.797300	-0.044032
C	3.137598	-2.096094	-0.613459
C	2.002399	0.978549	-2.504360
C	-0.911472	-2.899927	0.928193
C	-4.627732	-0.295972	-0.858887
C	-3.259886	0.399373	1.130046
C	1.133745	2.088251	0.852395
H	-0.814451	-0.413058	-2.299698
H	-1.546793	1.178960	-2.009702
H	0.353115	-1.804098	2.284924
H	-0.750657	-0.806818	1.379020
H	2.140051	-3.083583	0.995318
H	-3.283682	1.373008	-0.774563
H	3.905725	-0.918426	-2.232109
H	3.976134	-2.780056	-0.611742
H	1.091323	0.989481	-3.104185
H	2.061025	1.950065	-2.007591
H	2.844655	0.921156	-3.192121
H	-1.413093	-2.762200	-0.027342
H	-1.677334	-3.087701	1.681484
H	-0.290196	-3.793484	0.860180
H	-4.699626	-1.326799	-0.507922
H	-5.490790	0.248850	-0.475393
H	-4.692009	-0.304113	-1.947145
H	-4.116258	0.942959	1.530906
H	-2.363165	0.907527	1.481625
H	-3.276556	-0.606905	1.553048
H	1.259042	3.166023	0.914576
H	2.062596	1.624835	0.529502

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	1.786130
O2	C11	1.426054
O2	C8	1.383257
O3	C13	1.210965
N4	C13	1.364715
N4	C5	1.427426
N4	C8	1.458410
C5	C7	1.403462
C5	C6	1.395204
C6	C10	1.394937
C6	C9	1.503606
C7	C15	1.501716
C7	C12	1.386558
C8	H21	1.094177
C8	H20	1.091321
C9	H22	1.092407
C9	C16	1.526284
C9	H23	1.085826
C10	H24	1.083550
C10	C14	1.380182
C11	C17	1.519290
C11	C18	1.519696
C11	H25	1.096129
C12	C14	1.386772
C12	H26	1.082885
C13	C19	1.521107
C14	H27	1.082104
C15	H29	1.092730
C15	H28	1.090857
C15	H30	1.088901
C16	H33	1.090437
C16	H32	1.090528
C16	H31	1.087952
C17	H35	1.090306
C17	H36	1.090185
C17	H34	1.091306
C18	H38	1.089007
C18	H37	1.090664
C18	H39	1.091698
C19	H40	1.086811
C19	H41	1.087096

Total SCF energy

	Value	Units
Total Energy	-1250.34776330	Eh
Nuclear Repulsion	1722.64602845	Eh
Electronic Energy	-2972.99379176	Eh
One Electron Energy	-5132.80531470	Eh
Two Electron Energy	2159.81152294	Eh
Potential Energy	-2496.44601292	Eh
Kinetic Energy	1246.09824962	Eh
Virial Ratio	2.00341026
Dispersion correction	-0.025209306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.85706	14.58354	0.72648
y	-10.64346	10.17501	-0.46845
z	-8.86882	8.19759	-0.67123
μ [Debye]			2.78180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3477633	Eh
Final Single Point Energy	-1250.37297261
Nuclear Repulsion	1722.64602845	Eh
Dispersion correction	-0.025209306	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License