propisochlor_CONF116_gas

Title:	propisochlor_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366263
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_CONF116_gas
Cl	0.209713	3.258530	0.816461
O	-2.219514	0.012641	-0.197019
O	1.042594	0.200126	2.262163
N	0.059333	0.027355	0.233699
C	0.891136	-1.080539	-0.122285
C	1.992810	-0.843712	-0.945768
C	0.581464	-2.360368	0.343400
C	-0.971290	0.431399	-0.679459
C	2.386373	0.539736	-1.391438
C	2.783224	-1.926738	-1.318060
C	-3.335280	0.586200	-0.854193
C	1.397760	-3.414163	-0.049564
C	0.260885	0.624814	1.445833
C	2.489971	-3.202870	-0.874471
C	-0.576931	-2.603961	1.263409
C	3.393404	1.184616	-0.439884
C	-3.502673	0.059137	-2.273036
C	-4.550798	0.287742	0.002209
C	-0.517176	1.899128	1.731308
H	-0.735173	-0.022568	-1.646680
H	-0.966089	1.520767	-0.819200
H	2.823809	0.477585	-2.390716
H	1.516820	1.192039	-1.481907
H	3.640114	-1.760333	-1.960136
H	-3.198966	1.679075	-0.903447
H	1.173394	-4.414324	0.299882
H	3.112565	-4.036842	-1.171154
H	-0.373363	-2.192380	2.253140
H	-1.495323	-2.146606	0.900533
H	-0.755567	-3.671759	1.382342
H	3.667849	2.181182	-0.786478
H	4.303407	0.588237	-0.372798
H	2.989724	1.278834	0.566485
H	-3.610626	-1.026480	-2.272318
H	-4.394920	0.486430	-2.731362
H	-2.660197	0.314947	-2.916834
H	-5.441408	0.742725	-0.430485
H	-4.429771	0.680212	1.011865
H	-4.722631	-0.787037	0.074320
H	-0.417143	2.126710	2.788683
H	-1.571219	1.836630	1.471715

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	1.792564
O2	C8	1.402202
O2	C11	1.416256
O3	C13	1.207404
N4	C5	1.430402
N4	C13	1.366327
N4	C8	1.435024
C5	C7	1.396682
C5	C6	1.395671
C6	C10	1.391510
C6	C9	1.505803
C7	C12	1.389692
C7	C15	1.499211
C8	H21	1.098307
C8	H20	1.094237
C9	C16	1.528214
C9	H22	1.092598
C9	H23	1.090782
C10	H24	1.083611
C10	C14	1.382491
C11	H25	1.102444
C11	C18	1.516570
C11	C17	1.522804
C12	H26	1.082947
C12	C14	1.384934
C13	C19	1.520115
C14	H27	1.082198
C15	H28	1.091057
C15	H30	1.089150
C15	H29	1.088254
C16	H33	1.088399
C16	H32	1.090080
C16	H31	1.090225
C17	H36	1.090725
C17	H34	1.090971
C17	H35	1.090297
C18	H39	1.090815
C18	H37	1.089688
C18	H38	1.089993
C19	H40	1.086205
C19	H41	1.087337

Total SCF energy

	Value	Units
Total Energy	-1250.34747091	Eh
Nuclear Repulsion	1688.87797088	Eh
Electronic Energy	-2939.22544179	Eh
One Electron Energy	-5065.18236243	Eh
Two Electron Energy	2125.95692064	Eh
Potential Energy	-2496.44233887	Eh
Kinetic Energy	1246.09486796	Eh
Virial Ratio	2.00341274
Dispersion correction	-0.022769772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.84508	10.61829	-1.22679
y	-8.77022	8.82843	0.05821
z	-10.04682	8.99035	-1.05647
μ [Debye]			4.11782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34747091	Eh
Final Single Point Energy	-1250.37024069
Nuclear Repulsion	1688.87797088	Eh
Dispersion correction	-0.022769772	Eh

Report data

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