propisochlor_CONF100_gas

Title:	propisochlor_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366269
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_CONF100_gas
Cl	2.701859	2.376104	0.754727
O	-2.430692	0.063429	-0.193478
O	-0.535444	2.679586	1.741540
N	-0.301682	0.948646	0.288179
C	0.436090	-0.180794	-0.167226
C	0.394544	-1.371889	0.576112
C	1.123686	-0.096434	-1.380009
C	-1.598950	1.168888	-0.332786
C	-0.353572	-1.432867	1.886199
C	1.070394	-2.476993	0.073635
C	-2.612120	-0.749153	-1.346674
C	1.783058	-1.229606	-1.847408
C	0.124245	1.770455	1.294100
C	1.755842	-2.409113	-1.129531
C	1.139258	1.157413	-2.204342
C	-0.501714	-2.817501	2.497752
C	-2.968640	-2.143470	-0.869872
C	-3.691598	-0.166294	-2.247899
C	1.535447	1.532512	1.814319
H	-1.447897	1.417583	-1.390524
H	-2.051173	2.028515	0.158047
H	0.142423	-0.789403	2.621242
H	-1.343157	-0.997563	1.745156
H	1.060736	-3.410593	0.619132
H	-1.670308	-0.809532	-1.909333
H	2.323360	-1.179115	-2.784772
H	2.271513	-3.283365	-1.505058
H	2.061216	1.225666	-2.780906
H	0.313506	1.165188	-2.920746
H	1.063416	2.057822	-1.599501
H	-1.015092	-3.505659	1.824737
H	-1.092834	-2.754425	3.410570
H	0.457499	-3.261678	2.765302
H	-2.171799	-2.564008	-0.256833
H	-3.889586	-2.135420	-0.284866
H	-3.117462	-2.806235	-1.722380
H	-3.833982	-0.791162	-3.130455
H	-3.435300	0.835723	-2.597193
H	-4.643754	-0.103974	-1.718995
H	1.834320	0.488554	1.851467
H	1.610011	1.973890	2.804516

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	1.787428
O2	C11	1.422345
O2	C8	1.390410
O3	C13	1.209095
N4	C13	1.366990
N4	C5	1.423845
N4	C8	1.454994
C5	C7	1.396692
C5	C6	1.404630
C6	C10	1.389428
C6	C9	1.509875
C7	C15	1.500633
C7	C12	1.391874
C8	H21	1.088293
C8	H20	1.097030
C9	H23	1.090257
C9	C16	1.520906
C9	H22	1.095603
C10	H24	1.081328
C10	C14	1.386382
C11	C18	1.522236
C11	C17	1.516102
C11	H25	1.098745
C12	H26	1.083110
C12	C14	1.381059
C13	C19	1.522740
C14	H27	1.082245
C15	H28	1.089537
C15	H30	1.087346
C15	H29	1.093234
C16	H32	1.089329
C16	H31	1.090902
C16	H33	1.090397
C17	H34	1.089782
C17	H35	1.091072
C17	H36	1.090035
C18	H37	1.090705
C18	H38	1.091665
C18	H39	1.090974
C19	H41	1.086676
C19	H40	1.086533

Total SCF energy

	Value	Units
Total Energy	-1250.34557771	Eh
Nuclear Repulsion	1721.94174173	Eh
Electronic Energy	-2972.28731944	Eh
One Electron Energy	-5131.03031938	Eh
Two Electron Energy	2158.74299994	Eh
Potential Energy	-2496.43239020	Eh
Kinetic Energy	1246.08681249	Eh
Virial Ratio	2.00341771
Dispersion correction	-0.024802292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.15399	19.20331	0.04932
y	-20.00373	18.55785	-1.44588
z	-7.91880	7.05715	-0.86166
μ [Debye]			4.28009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34557771	Eh
Final Single Point Energy	-1250.37038
Nuclear Repulsion	1721.94174173	Eh
Dispersion correction	-0.024802292	Eh

Report data

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