pretilachlor_CONF1137_gas

Title:	pretilachlor_CONF1137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366664
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_CONF1137_gas
Cl	-2.204591	-3.201980	0.840697
O	2.217867	0.313928	-1.382530
O	0.546882	-2.324699	1.588299
N	0.263425	-0.214338	0.845894
C	-0.564147	0.840637	0.361435
C	-1.041247	0.817530	-0.955231
C	-0.842985	1.916081	1.214122
C	1.701541	0.020267	0.917215
C	-0.817671	-0.333107	-1.902578
C	-0.418147	1.942823	2.659940
C	2.492511	-0.491211	-0.269056
C	-1.781657	1.906950	-1.403488
C	-1.579513	2.986508	0.720718
C	-0.195416	-1.428874	1.258944
C	-2.043335	2.987993	-0.582048
C	-2.114564	-1.014087	-2.337695
C	-1.581678	1.647474	3.605410
C	2.748500	-0.162642	-2.592653
C	-1.706315	-1.582644	1.366284
C	4.267753	-0.091073	-2.679762
C	4.818555	1.303039	-2.416396
H	1.862426	1.095193	1.011940
H	2.089422	-0.453386	1.819849
H	-0.155523	-1.077648	-1.465484
H	-0.298067	0.045056	-2.786114
H	0.385520	1.233669	2.853675
H	-0.012832	2.930716	2.892192
H	3.557446	-0.456489	0.003265
H	2.248060	-1.544838	-0.459938
H	-2.148067	1.910792	-2.423051
H	-1.789668	3.828392	1.370110
H	-2.608527	3.830998	-0.957354
H	-2.642128	-1.459649	-1.494872
H	-1.901584	-1.816414	-3.044233
H	-2.797466	-0.319108	-2.826508
H	-2.393479	2.362912	3.473867
H	-1.259643	1.693946	4.645767
H	-1.993882	0.653427	3.431199
H	2.415108	-1.194290	-2.780646
H	2.312216	0.464311	-3.374711
H	-2.269831	-0.850024	0.796417
H	-1.980874	-1.475051	2.416709
H	4.724399	-0.809809	-1.993429
H	4.553001	-0.422931	-3.681979
H	4.571447	1.649946	-1.413356
H	4.407884	2.029025	-3.119985
H	5.903550	1.324243	-2.516327

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	1.773914
O2	C18	1.404667
O2	C11	1.401250
O3	C14	1.209125
N4	C14	1.362440
N4	C8	1.458871
N4	C5	1.425675
C5	C7	1.400502
C5	C6	1.400631
C6	C9	1.507122
C6	C12	1.391394
C7	C10	1.507180
C7	C13	1.389869
C8	H22	1.091019
C8	C11	1.514755
C8	H23	1.090664
C9	H25	1.092534
C9	C16	1.528068
C9	H24	1.088041
C10	C17	1.528054
C10	H27	1.092773
C10	H26	1.089180
C11	H28	1.099750
C11	H29	1.098327
C12	C15	1.382712
C12	H30	1.083411
C13	C15	1.382871
C13	H31	1.083810
C14	C19	1.522492
C15	H32	1.082106
C16	H34	1.090085
C16	H35	1.090087
C16	H33	1.089587
C17	H37	1.090050
C17	H36	1.090035
C17	H38	1.090134
C18	H40	1.093174
C18	C20	1.523430
C18	H39	1.100359
C19	H42	1.091032
C19	H41	1.085832
C20	C21	1.521937
C20	H44	1.093588
C20	H43	1.093691
C21	H45	1.089723
C21	H46	1.091212
C21	H47	1.089794

Total SCF energy

	Value	Units
Total Energy	-1328.97043340	Eh
Nuclear Repulsion	1970.61378835	Eh
Electronic Energy	-3299.58422175	Eh
One Electron Energy	-5732.40336331	Eh
Two Electron Energy	2432.81914156	Eh
Potential Energy	-2653.27468097	Eh
Kinetic Energy	1324.30424757	Eh
Virial Ratio	2.00352350
Dispersion correction	-0.027290173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80871	-16.59618	0.21253
y	16.63295	-15.12608	1.50687
z	-10.05951	9.66751	-0.39200
μ [Debye]			3.99434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9704334	Eh
Final Single Point Energy	-1328.99772357
Nuclear Repulsion	1970.61378835	Eh
Dispersion correction	-0.027290173	Eh

Report data

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