pretilachlor_CONF250_gas

Title:	pretilachlor_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366589
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_CONF250_gas
Cl	-2.046793	-1.144816	2.844376
O	2.496428	0.516720	-0.699153
O	-0.057645	-3.394074	1.154226
N	0.175065	-1.306482	0.312233
C	-0.391864	-0.019628	0.075314
C	-1.214175	0.173315	-1.039280
C	-0.128322	1.018669	0.980438
C	1.578017	-1.584807	0.009706
C	-1.482606	-0.909974	-2.054104
C	0.795916	0.804178	2.150127
C	2.163900	-0.773700	-1.126528
C	-1.822464	1.414810	-1.206772
C	-0.735722	2.247191	0.760254
C	-0.533142	-2.306169	0.912026
C	-1.586542	2.442683	-0.315849
C	-1.101075	-0.505814	-3.476583
C	0.567698	1.725085	3.340135
C	3.337706	1.223982	-1.575438
C	-1.979709	-2.015134	1.284713
C	2.677730	1.661007	-2.875997
C	1.459644	2.544507	-2.660480
H	2.198578	-1.453365	0.901192
H	1.646855	-2.638235	-0.260350
H	-2.545993	-1.169242	-2.034039
H	-0.947179	-1.821576	-1.790662
H	0.707687	-0.227023	2.493266
H	1.823890	0.914004	1.793997
H	3.066461	-1.304638	-1.465920
H	1.471172	-0.763453	-1.978359
H	-2.484338	1.576331	-2.048961
H	-0.559784	3.064750	1.445865
H	-2.064093	3.403289	-0.458869
H	-0.045395	-0.239866	-3.543311
H	-1.672373	0.353805	-3.825506
H	-1.284488	-1.325168	-4.171578
H	0.805451	2.765477	3.117498
H	1.205868	1.424007	4.170202
H	-0.466433	1.679547	3.682093
H	3.666857	2.107132	-1.022500
H	4.236752	0.630151	-1.800868
H	-2.485655	-2.967147	1.421216
H	-2.517456	-1.415224	0.555729
H	3.432965	2.195921	-3.459098
H	2.408847	0.788112	-3.479151
H	1.011993	2.839068	-3.609776
H	1.726179	3.457143	-2.124484
H	0.694391	2.038175	-2.074945

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	1.787317
O2	C11	1.399431
O2	C18	1.405647
O3	C14	1.211732
N4	C8	1.461938
N4	C14	1.364069
N4	C5	1.426020
C5	C7	1.402414
C5	C6	1.398479
C6	C12	1.392616
C6	C9	1.508456
C7	C13	1.388050
C7	C10	1.506119
C8	H22	1.094130
C8	H23	1.089669
C8	C11	1.513995
C9	H24	1.094721
C9	C16	1.527206
C9	H25	1.089542
C10	H27	1.093444
C10	H26	1.090369
C10	C17	1.521930
C11	H29	1.097995
C11	H28	1.100772
C12	C15	1.380553
C12	H30	1.083258
C13	C15	1.385680
C13	H31	1.081397
C14	C19	1.521891
C15	H32	1.082254
C16	H33	1.090707
C16	H35	1.089954
C16	H34	1.089529
C17	H37	1.089459
C17	H36	1.090188
C17	H38	1.090154
C18	H39	1.092719
C18	C20	1.522502
C18	H40	1.100790
C19	H42	1.086500
C19	H41	1.086712
C20	H43	1.093855
C20	C21	1.520116
C20	H44	1.094549
C21	H47	1.088501
C21	H46	1.091438
C21	H45	1.090101

Total SCF energy

	Value	Units
Total Energy	-1328.96815043	Eh
Nuclear Repulsion	2039.10681590	Eh
Electronic Energy	-3368.07496633	Eh
One Electron Energy	-5869.47539100	Eh
Two Electron Energy	2501.40042467	Eh
Potential Energy	-2653.27380869	Eh
Kinetic Energy	1324.30565826	Eh
Virial Ratio	2.00352071
Dispersion correction	-0.030556827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.91185	-14.67983	0.23202
y	14.91904	-13.91503	1.00402
z	-22.97209	21.56654	-1.40555
μ [Debye]			4.42992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96815043	Eh
Final Single Point Energy	-1328.99870725
Nuclear Repulsion	2039.1068159	Eh
Dispersion correction	-0.030556827	Eh

Report data

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