butachlor_CONF274_gas

Title:	butachlor_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368879
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
butachlor_CONF274_gas
Cl	-0.856603	1.319331	2.622189
O	1.889157	-1.094494	-0.894636
O	0.858928	2.164137	-0.006730
N	-0.098283	0.204389	-0.633322
C	-1.235640	-0.658584	-0.654504
C	-1.360398	-1.692640	0.282527
C	-2.184144	-0.470780	-1.668739
C	-0.310318	-1.956224	1.331581
C	-2.074519	0.627901	-2.695271
C	1.031918	-0.170232	-1.474193
C	-2.481739	-2.513508	0.197554
C	-3.283404	-1.319530	-1.717701
C	3.876423	0.289447	-0.413797
C	2.765528	-0.609279	0.105385
C	-3.435741	-2.331245	-0.787360
C	-0.068752	1.388609	0.047696
C	4.861073	0.649508	0.693293
C	-0.848851	-2.434102	2.674280
C	-2.887405	1.870090	-2.334598
C	-1.268141	1.710317	0.928475
C	5.995776	1.538013	0.204263
H	0.275849	-1.056451	1.499754
H	0.392988	-2.692701	0.933440
H	-2.431810	0.240369	-3.652077
H	-1.036062	0.916562	-2.858975
H	1.540788	0.746849	-1.778389
H	0.629887	-0.656903	-2.363223
H	-2.610236	-3.317495	0.909590
H	-4.022945	-1.186075	-2.498514
H	3.458367	1.212905	-0.822779
H	4.402085	-0.216765	-1.228991
H	3.200761	-1.504378	0.555950
H	2.216773	-0.092856	0.902174
H	-4.295435	-2.986735	-0.834356
H	4.326034	1.155327	1.502089
H	5.275852	-0.265177	1.128225
H	-1.313189	-3.418649	2.619216
H	-1.582342	-1.735448	3.076286
H	-0.034092	-2.509144	3.394037
H	-2.842293	2.607049	-3.136398
H	-2.513154	2.352539	-1.431856
H	-3.935403	1.622655	-2.165052
H	-1.451335	2.781296	0.878349
H	-2.176118	1.169449	0.678958
H	5.614708	2.473489	-0.207327
H	6.574560	1.046240	-0.579133
H	6.682668	1.789577	1.012338

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	C20	1.786309
O2	C14	1.415451
O2	C10	1.387446
O3	C16	1.210370
N4	C16	1.366395
N4	C10	1.457655
N4	C5	1.427849
C5	C7	1.401286
C5	C6	1.401022
C6	C8	1.507534
C6	C11	1.392282
C7	C9	1.507609
C7	C12	1.389657
C8	H23	1.093414
C8	H22	1.086952
C8	C18	1.523557
C9	H24	1.092390
C9	H25	1.090191
C9	C19	1.527711
C10	H27	1.090345
C10	H26	1.092026
C11	H28	1.081620
C11	C15	1.383255
C12	C15	1.382862
C12	H29	1.083697
C13	H30	1.093074
C13	C17	1.524739
C13	H31	1.094126
C13	C14	1.520311
C14	H32	1.092538
C14	H33	1.096676
C15	H34	1.082104
C16	C20	1.522433
C17	C21	1.521888
C17	H35	1.093742
C17	H36	1.094466
C18	H37	1.089942
C18	H38	1.089833
C18	H39	1.089731
C19	H42	1.090078
C19	H40	1.089966
C19	H41	1.089846
C20	H43	1.087690
C20	H44	1.085919
C21	H47	1.089996
C21	H45	1.090750
C21	H46	1.091119

Total SCF energy

	Value	Units
Total Energy	-1328.97582170	Eh
Nuclear Repulsion	1972.97516362	Eh
Electronic Energy	-3301.95098532	Eh
One Electron Energy	-5737.00165073	Eh
Two Electron Energy	2435.05066541	Eh
Potential Energy	-2653.27626823	Eh
Kinetic Energy	1324.30044653	Eh
Virial Ratio	2.00353045
Dispersion correction	-0.027257353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26045	-16.10727	-0.84682
y	-2.60372	2.13154	-0.47218
z	-7.85558	7.22704	-0.62853
μ [Debye]			2.93696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9758217	Eh
Final Single Point Energy	-1329.00307905
Nuclear Repulsion	1972.97516362	Eh
Dispersion correction	-0.027257353	Eh

Report data

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