propisochlor_CONF32_gas

Title:	propisochlor_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366243
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_CONF32_gas
Cl	2.267426	2.339161	0.939376
O	-2.278136	-0.388602	-1.224940
O	-1.167546	2.358970	0.659158
N	-0.257531	0.555045	-0.371563
C	0.748786	-0.453527	-0.429214
C	0.638304	-1.610666	0.350230
C	1.811674	-0.279083	-1.325230
C	-1.266569	0.540232	-1.421889
C	-0.498121	-1.849861	1.311765
C	1.623709	-2.585689	0.223481
C	-3.321784	-0.047264	-0.320671
C	2.776432	-1.274234	-1.413615
C	-0.296761	1.519998	0.593648
C	2.685096	-2.421844	-0.646287
C	1.916158	0.921858	-2.219639
C	-0.043468	-2.143354	2.739558
C	-4.184231	1.095248	-0.837693
C	-4.133206	-1.314033	-0.122767
C	0.831808	1.519624	1.613782
H	-0.770960	0.244545	-2.346532
H	-1.638344	1.559356	-1.542168
H	-1.178427	-1.000757	1.322406
H	-1.091105	-2.691218	0.943082
H	1.552410	-3.492829	0.810756
H	-2.899785	0.250835	0.647911
H	3.607735	-1.145677	-2.095758
H	3.441396	-3.191263	-0.729479
H	2.958529	1.141330	-2.446175
H	1.413507	0.740216	-3.172752
H	1.481415	1.817423	-1.783626
H	-0.904374	-2.281773	3.393575
H	0.552866	-1.326977	3.149106
H	0.560940	-3.047651	2.803568
H	-5.017912	1.266769	-0.156339
H	-3.634808	2.033640	-0.901712
H	-4.594736	0.858842	-1.820533
H	-3.513257	-2.126077	0.258026
H	-4.580648	-1.642294	-1.062194
H	-4.938229	-1.141412	0.591476
H	1.142017	0.525373	1.923371
H	0.503896	2.088830	2.479312

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	1.785347
O2	C11	1.422468
O2	C8	1.387368
O3	C13	1.210963
N4	C5	1.425908
N4	C13	1.365396
N4	C8	1.456558
C5	C7	1.401073
C5	C6	1.399539
C6	C10	1.392034
C6	C9	1.507722
C7	C15	1.501048
C7	C12	1.388847
C8	H20	1.089965
C8	H21	1.091466
C9	H22	1.088075
C9	H23	1.093361
C9	C16	1.526905
C10	C14	1.381985
C10	H24	1.082995
C11	C18	1.517325
C11	C17	1.521992
C11	H25	1.097769
C12	H26	1.083010
C12	C14	1.383526
C13	C19	1.521296
C14	H27	1.082089
C15	H28	1.089047
C15	H30	1.086805
C15	H29	1.092738
C16	H33	1.089568
C16	H32	1.090787
C16	H31	1.089980
C17	H34	1.090269
C17	H35	1.089286
C17	H36	1.091044
C18	H39	1.089956
C18	H37	1.090301
C18	H38	1.091092
C19	H40	1.086559
C19	H41	1.086584

Total SCF energy

	Value	Units
Total Energy	-1250.34729136	Eh
Nuclear Repulsion	1711.72338499	Eh
Electronic Energy	-2962.07067635	Eh
One Electron Energy	-5110.72850781	Eh
Two Electron Energy	2148.65783145	Eh
Potential Energy	-2496.43912719	Eh
Kinetic Energy	1246.09183583	Eh
Virial Ratio	2.00341504
Dispersion correction	-0.024215686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.24607	19.41489	0.16882
y	-13.75784	12.75279	-1.00504
z	-0.77977	0.82727	0.04750
μ [Debye]			2.59322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34729136	Eh
Final Single Point Energy	-1250.37150705
Nuclear Repulsion	1711.72338499	Eh
Dispersion correction	-0.024215686	Eh

Report data

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