propisochlor_CONF89_gas

Title:	propisochlor_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366223
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_CONF89_gas
Cl	2.310400	1.500065	2.178426
O	-2.297133	0.600089	-0.933046
O	-0.451057	3.060064	0.804467
N	-0.303980	0.851199	0.289473
C	0.488688	-0.230155	-0.190231
C	0.788040	-1.298480	0.658602
C	0.915711	-0.216680	-1.526117
C	-1.734022	0.650885	0.343987
C	0.330995	-1.364356	2.092291
C	1.534000	-2.357871	0.147700
C	-3.131524	-0.512453	-1.214813
C	1.662509	-1.290620	-1.992020
C	0.221212	2.085804	0.564976
C	1.970089	-2.357316	-1.162811
C	0.601454	0.929427	-2.443727
C	-0.693700	-2.471073	2.338233
C	-4.019583	-0.110291	-2.376453
C	-2.326900	-1.764644	-1.530923
C	1.739802	2.175979	0.626179
H	-2.161975	1.478404	0.910866
H	-1.927425	-0.278270	0.890759
H	1.204291	-1.539301	2.724958
H	-0.072916	-0.405736	2.414544
H	1.784146	-3.189112	0.796368
H	-3.774741	-0.717132	-0.345872
H	2.002657	-1.292307	-3.020164
H	2.552115	-3.187241	-1.541552
H	-0.449701	1.204645	-2.400990
H	1.179073	1.825046	-2.200461
H	0.845286	0.671869	-3.473487
H	-0.987661	-2.498538	3.387506
H	-0.296769	-3.453408	2.081494
H	-1.598371	-2.325294	1.746161
H	-4.708862	-0.917013	-2.625668
H	-4.607096	0.775156	-2.135834
H	-3.423613	0.107423	-3.264103
H	-1.691842	-1.609325	-2.404030
H	-2.996455	-2.599645	-1.742609
H	-1.680212	-2.067193	-0.706332
H	2.017730	3.226024	0.599540
H	2.253647	1.639121	-0.166869

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	1.786592
O2	C8	1.396599
O2	C11	1.418926
O3	C13	1.207677
N4	C8	1.445032
N4	C5	1.423996
N4	C13	1.369663
C5	C7	1.402541
C5	C6	1.396942
C6	C9	1.506218
C6	C10	1.392762
C7	C15	1.501442
C7	C12	1.388568
C8	H21	1.095305
C8	H20	1.090543
C9	H22	1.092483
C9	H23	1.089010
C9	C16	1.528172
C10	C14	1.381164
C10	H24	1.083653
C11	C18	1.521620
C11	H25	1.100309
C11	C17	1.516506
C12	C14	1.385653
C12	H26	1.082951
C13	C19	1.522496
C14	H27	1.082116
C15	H30	1.089126
C15	H29	1.093140
C15	H28	1.087427
C16	H32	1.090161
C16	H31	1.090019
C16	H33	1.090977
C17	H36	1.091101
C17	H35	1.089534
C17	H34	1.089961
C18	H39	1.090730
C18	H38	1.091028
C18	H37	1.090751
C19	H41	1.086820
C19	H40	1.086530

Total SCF energy

	Value	Units
Total Energy	-1250.34536792	Eh
Nuclear Repulsion	1726.19461266	Eh
Electronic Energy	-2976.53998057	Eh
One Electron Energy	-5139.64453091	Eh
Two Electron Energy	2163.10455033	Eh
Potential Energy	-2496.44817470	Eh
Kinetic Energy	1246.10280679	Eh
Virial Ratio	2.00340466
Dispersion correction	-0.025309666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.46586	18.46603	0.00017
y	-16.89984	15.39819	-1.50165
z	-12.79496	12.17178	-0.62319
μ [Debye]			4.13252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34536792	Eh
Final Single Point Energy	-1250.37067758
Nuclear Repulsion	1726.19461266	Eh
Dispersion correction	-0.025309666	Eh

Report data

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