propisochlor_CONF97_gas

Title:	propisochlor_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366217
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_CONF97_gas
Cl	2.187972	1.064373	2.390460
O	-2.355821	-0.233216	-0.168709
O	-0.384838	3.005241	1.191507
N	-0.368034	0.959198	0.257108
C	0.330497	-0.140190	-0.312457
C	0.443224	-1.338466	0.401360
C	0.866076	0.000077	-1.597901
C	-1.846568	0.957827	0.297089
C	-0.173147	-1.496830	1.766182
C	1.116076	-2.395515	-0.203051
C	-2.634151	-0.305749	-1.563557
C	1.535611	-1.079054	-2.162801
C	0.242029	2.045602	0.794315
C	1.659392	-2.269859	-1.469850
C	0.759851	1.287865	-2.363808
C	0.597236	-2.405108	2.715363
C	-2.463946	-1.750980	-1.987801
C	-4.033958	0.218677	-1.844872
C	1.755532	2.002182	0.931751
H	-2.214108	1.825276	-0.266141
H	-2.163159	1.082145	1.334835
H	-0.272092	-0.517114	2.232810
H	-1.192694	-1.871817	1.640951
H	1.220112	-3.335074	0.322803
H	-1.910936	0.304558	-2.119553
H	1.957386	-0.983385	-3.155754
H	2.178303	-3.106282	-1.919742
H	1.539092	1.998312	-2.074994
H	0.877801	1.111534	-3.432233
H	-0.193861	1.792572	-2.214237
H	1.633877	-2.082965	2.812603
H	0.595982	-3.447101	2.395301
H	0.145584	-2.378410	3.706608
H	-3.147283	-2.399752	-1.437556
H	-2.681452	-1.860808	-3.050248
H	-1.445081	-2.095513	-1.812665
H	-4.250699	0.179955	-2.912902
H	-4.151525	1.255810	-1.526266
H	-4.782779	-0.380113	-1.324928
H	2.116200	3.017530	1.073339
H	2.267371	1.542124	0.090465

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	1.787267
O2	C11	1.424194
O2	C8	1.376550
O3	C13	1.213108
N4	C8	1.479075
N4	C5	1.421620
N4	C13	1.356850
C5	C7	1.399602
C5	C6	1.399324
C6	C10	1.391185
C6	C9	1.505899
C7	C15	1.502097
C7	C12	1.389933
C8	H20	1.097625
C8	H21	1.092063
C9	H22	1.089667
C9	H23	1.093515
C9	C16	1.522959
C10	H24	1.081719
C10	C14	1.384110
C11	C17	1.515799
C11	H25	1.097564
C11	C18	1.521059
C12	C14	1.383300
C12	H26	1.083052
C13	C19	1.520350
C14	H27	1.082255
C15	H29	1.089283
C15	H28	1.093327
C15	H30	1.089343
C16	H33	1.089619
C16	H31	1.089888
C16	H32	1.090042
C17	H36	1.089707
C17	H35	1.090030
C17	H34	1.091157
C18	H37	1.090488
C18	H38	1.091319
C18	H39	1.090699
C19	H41	1.086920
C19	H40	1.086766

Total SCF energy

	Value	Units
Total Energy	-1250.34350072	Eh
Nuclear Repulsion	1735.95687821	Eh
Electronic Energy	-2986.30037893	Eh
One Electron Energy	-5159.18988451	Eh
Two Electron Energy	2172.88950558	Eh
Potential Energy	-2496.43831464	Eh
Kinetic Energy	1246.09481392	Eh
Virial Ratio	2.00340960
Dispersion correction	-0.025477511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.47826	15.51409	0.03583
y	-11.43041	10.62436	-0.80604
z	-15.04395	13.62388	-1.42007
μ [Debye]			4.15146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34350072	Eh
Final Single Point Energy	-1250.36897823
Nuclear Repulsion	1735.95687821	Eh
Dispersion correction	-0.025477511	Eh

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