propisochlor_CONF35_gas

Title:	propisochlor_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366242
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_CONF35_gas
Cl	2.320978	1.464421	2.177389
O	-2.223203	0.521092	-1.065143
O	-0.319605	3.158368	0.726696
N	-0.276968	0.945895	0.210066
C	0.473340	-0.189849	-0.206720
C	0.679976	-1.251819	0.677210
C	0.952455	-0.233178	-1.524408
C	-1.726567	0.828228	0.196800
C	0.152823	-1.261336	2.087324
C	1.391845	-2.359331	0.223506
C	-2.591334	-0.834764	-1.292196
C	1.658316	-1.356614	-1.934861
C	0.305304	2.147659	0.504753
C	1.878673	-2.415112	-1.068122
C	0.742571	0.909182	-2.475838
C	-0.973487	-2.274564	2.286794
C	-3.960142	-1.132465	-0.696210
C	-2.572978	-1.056639	-2.791447
C	1.824624	2.158666	0.607882
H	-2.130012	1.787387	0.514346
H	-2.020708	0.070999	0.932520
H	0.975922	-1.503928	2.763423
H	-0.181966	-0.267734	2.381869
H	1.572530	-3.184561	0.902316
H	-1.850214	-1.504203	-0.834878
H	2.038429	-1.402249	-2.947912
H	2.434161	-3.281658	-1.402116
H	1.374211	1.767970	-2.234220
H	0.997330	0.611797	-3.492257
H	-0.287593	1.258194	-2.472714
H	-1.323843	-2.265044	3.318980
H	-0.646534	-3.289169	2.058083
H	-1.829437	-2.061179	1.645018
H	-4.726301	-0.500328	-1.147091
H	-4.233636	-2.173944	-0.869438
H	-3.983318	-0.968590	0.382753
H	-3.268001	-0.383005	-3.294794
H	-2.866456	-2.079799	-3.026095
H	-1.576339	-0.892087	-3.200114
H	2.156081	3.193171	0.583452
H	2.331426	1.591959	-0.168646

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	1.786532
O2	C8	1.390496
O2	C11	1.423172
O3	C13	1.208844
N4	C13	1.367523
N4	C5	1.423582
N4	C8	1.454427
C5	C7	1.402758
C5	C6	1.397072
C6	C9	1.505458
C6	C10	1.392547
C7	C15	1.501418
C7	C12	1.388820
C8	H20	1.087929
C8	H21	1.095992
C9	H22	1.092453
C9	H23	1.089075
C9	C16	1.528069
C10	C14	1.381454
C10	H24	1.083713
C11	C18	1.515691
C11	H25	1.098429
C11	C17	1.522321
C12	C14	1.385717
C12	H26	1.082978
C13	C19	1.522856
C14	H27	1.082137
C15	H29	1.089242
C15	H28	1.093099
C15	H30	1.087684
C16	H32	1.090243
C16	H33	1.090899
C16	H31	1.090068
C17	H36	1.091583
C17	H35	1.090635
C17	H34	1.090821
C18	H39	1.089668
C18	H38	1.089975
C18	H37	1.090962
C19	H41	1.086739
C19	H40	1.086582

Total SCF energy

	Value	Units
Total Energy	-1250.34599344	Eh
Nuclear Repulsion	1731.04214620	Eh
Electronic Energy	-2981.38813964	Eh
One Electron Energy	-5149.21759873	Eh
Two Electron Energy	2167.82945909	Eh
Potential Energy	-2496.44642321	Eh
Kinetic Energy	1246.10042977	Eh
Virial Ratio	2.00340708
Dispersion correction	-0.025453465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10053	19.19485	0.09432
y	-17.00284	15.43700	-1.56585
z	-11.94755	11.34602	-0.60154
μ [Debye]			4.27038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34599344	Eh
Final Single Point Energy	-1250.37144691
Nuclear Repulsion	1731.0421462	Eh
Dispersion correction	-0.025453465	Eh

Report data

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