pretilachlor_CONF1001_gas

Title:	pretilachlor_CONF1001_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366684
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1001_gas
Cl	-2.275194	-1.047957	2.907083
O	3.291045	-0.065676	-0.988551
O	0.636533	-2.354852	1.509028
N	-0.017817	-0.416802	0.548870
C	-1.060351	0.451462	0.113879
C	-1.762655	0.169609	-1.062688
C	-1.349019	1.591404	0.881616
C	1.363990	0.007630	0.361660
C	-1.468677	-1.023239	-1.937321
C	-0.568293	1.904810	2.132886
C	2.021184	-0.635991	-0.849029
C	-2.788941	1.030037	-1.442872
C	-2.365105	2.433485	0.450719
C	-0.252592	-1.601927	1.178436
C	-3.087925	2.152494	-0.696858
C	-0.999566	-0.627121	-3.336053
C	-1.353989	2.631321	3.216419
C	4.022773	-0.589491	-2.063522
C	-1.702034	-1.955399	1.478328
C	5.353872	0.127483	-2.169064
C	6.194841	-0.412548	-3.317284
H	1.368416	1.090016	0.231882
H	1.941198	-0.221212	1.258435
H	-2.373196	-1.632729	-2.026258
H	-0.717193	-1.667288	-1.482052
H	-0.174384	0.980672	2.554567
H	0.308711	2.503650	1.863586
H	2.081091	-1.723099	-0.709589
H	1.410420	-0.452784	-1.745108
H	-3.360186	0.812756	-2.337585
H	-2.612891	3.315398	1.025810
H	-3.888435	2.811871	-1.005576
H	-1.757944	-0.055262	-3.870712
H	-0.771647	-1.511329	-3.931449
H	-0.100955	-0.011753	-3.291540
H	-0.752327	2.712610	4.121234
H	-2.265151	2.089248	3.468788
H	-1.632665	3.644768	2.927778
H	4.189002	-1.669840	-1.930948
H	3.464849	-0.474220	-3.006728
H	-1.745880	-3.013084	1.723138
H	-2.385628	-1.740438	0.660959
H	5.175352	1.196574	-2.307163
H	5.895410	0.020049	-1.226363
H	5.686191	-0.298278	-4.276044
H	6.416173	-1.473047	-3.187307
H	7.146585	0.112493	-3.389751

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	1.786982
O2	C11	1.399026
O2	C18	1.401917
O3	C14	1.211086
N4	C14	1.362349
N4	C8	1.457594
N4	C5	1.424773
C5	C7	1.404356
C5	C6	1.398922
C6	C9	1.508076
C6	C12	1.392171
C7	C10	1.507791
C7	C13	1.388238
C8	H22	1.090147
C8	H23	1.090753
C8	C11	1.520500
C9	H25	1.089402
C9	C16	1.527556
C9	H24	1.094323
C10	H27	1.095567
C10	H26	1.089500
C10	C17	1.522885
C11	H29	1.099798
C11	H28	1.097650
C12	C15	1.380521
C12	H30	1.083533
C13	C15	1.385048
C13	H31	1.081618
C14	C19	1.521762
C15	H32	1.082082
C16	H34	1.090077
C16	H33	1.089963
C16	H35	1.090028
C17	H38	1.089976
C17	H36	1.089631
C17	H37	1.089839
C18	H39	1.101073
C18	H40	1.101909
C18	C20	1.515591
C19	H41	1.086532
C19	H42	1.087015
C20	H44	1.092470
C20	H43	1.092656
C20	C21	1.522259
C21	H45	1.091331
C21	H46	1.091119
C21	H47	1.089374

Total SCF energy

	Value	Units
Total Energy	-1328.97314264	Eh
Nuclear Repulsion	1925.06677575	Eh
Electronic Energy	-3254.03991839	Eh
One Electron Energy	-5641.06687341	Eh
Two Electron Energy	2387.02695501	Eh
Potential Energy	-2653.26878390	Eh
Kinetic Energy	1324.29564126	Eh
Virial Ratio	2.00353207
Dispersion correction	-0.025205107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.01588	-22.51738	-0.50150
y	7.00693	-6.42473	0.58220
z	-23.60276	22.33427	-1.26848
μ [Debye]			3.76967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97314264	Eh
Final Single Point Energy	-1328.99834775
Nuclear Repulsion	1925.06677575	Eh
Dispersion correction	-0.025205107	Eh

Report data

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