propisochlor_CONF144_gas

Title:	propisochlor_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366256
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_CONF144_gas
Cl	2.587513	2.195810	0.948467
O	-2.325094	-0.141345	-0.395346
O	-0.830124	2.383104	1.548504
N	-0.252622	0.764172	0.065234
C	0.592686	-0.326066	-0.295138
C	0.507837	-1.541107	0.395956
C	1.448991	-0.168142	-1.391764
C	-1.461398	0.912702	-0.699698
C	-0.424811	-1.773378	1.559750
C	1.321914	-2.589872	-0.022702
C	-3.296199	-0.427039	-1.380464
C	2.244401	-1.241285	-1.772822
C	-0.039125	1.556125	1.161202
C	2.183822	-2.445386	-1.093810
C	1.502091	1.103484	-2.187414
C	0.290262	-2.181072	2.846592
C	-3.875514	-1.788900	-1.049282
C	-4.373776	0.646674	-1.447504
C	1.293852	1.384032	1.873413
H	-1.203677	0.893254	-1.768015
H	-1.895585	1.887586	-0.468453
H	-1.044798	-0.900114	1.747472
H	-1.127183	-2.562194	1.277862
H	1.268267	-3.540582	0.493811
H	-2.802690	-0.488157	-2.364130
H	2.918714	-1.128044	-2.612805
H	2.807644	-3.273869	-1.402961
H	0.813769	1.059596	-3.034927
H	1.247672	1.980662	-1.598745
H	2.499625	1.259677	-2.595600
H	0.988356	-1.414623	3.185017
H	0.857986	-3.103791	2.729151
H	-0.430577	-2.340915	3.648236
H	-4.605268	-2.085394	-1.802583
H	-3.094040	-2.548064	-1.019231
H	-4.377427	-1.774818	-0.080796
H	-5.127669	0.384045	-2.190434
H	-3.970595	1.620871	-1.728013
H	-4.871678	0.754710	-0.482910
H	1.591428	0.347211	2.003095
H	1.223815	1.870269	2.842511

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	1.785516
O2	C8	1.396287
O2	C11	1.412488
O3	C13	1.208129
N4	C13	1.368911
N4	C8	1.438166
N4	C5	1.425844
C5	C7	1.400281
C5	C6	1.400405
C6	C10	1.392086
C6	C9	1.509370
C7	C15	1.500970
C7	C12	1.389071
C8	H21	1.091967
C8	H20	1.099136
C9	H22	1.087296
C9	H23	1.093169
C9	C16	1.527582
C10	C14	1.382402
C10	H24	1.083288
C11	H25	1.102218
C11	C17	1.516560
C11	C18	1.522671
C12	H26	1.083094
C12	C14	1.383686
C13	C19	1.521081
C14	H27	1.082179
C15	H30	1.089076
C15	H29	1.086601
C15	H28	1.092699
C16	H31	1.090555
C16	H32	1.089731
C16	H33	1.089859
C17	H36	1.090908
C17	H34	1.089914
C17	H35	1.089924
C18	H38	1.091009
C18	H37	1.090538
C18	H39	1.090880
C19	H40	1.086447
C19	H41	1.086500

Total SCF energy

	Value	Units
Total Energy	-1250.34559632	Eh
Nuclear Repulsion	1700.80109578	Eh
Electronic Energy	-2951.14669210	Eh
One Electron Energy	-5088.98528321	Eh
Two Electron Energy	2137.83859111	Eh
Potential Energy	-2496.44769758	Eh
Kinetic Energy	1246.10210126	Eh
Virial Ratio	2.00340542
Dispersion correction	-0.023041812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.32591	20.20316	-0.12275
y	-15.51325	14.31560	-1.19766
z	-6.53955	5.72273	-0.81682
μ [Debye]			3.69799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34559632	Eh
Final Single Point Energy	-1250.36863813
Nuclear Repulsion	1700.80109578	Eh
Dispersion correction	-0.023041812	Eh

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