butachlor_CONF1127_gas

Title:	butachlor_CONF1127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368950
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_CONF1127_gas
Cl	-3.160220	1.066002	1.924791
O	2.194495	0.775521	0.114785
O	-0.365869	2.879985	1.483054
N	-0.015715	0.755714	0.758384
C	-0.432862	-0.357282	-0.031105
C	-0.815870	-1.539557	0.616895
C	-0.375943	-0.273172	-1.428320
C	-0.851716	-1.649595	2.121029
C	0.029976	0.971706	-2.178036
C	1.347284	0.720298	1.220225
C	-1.137872	-2.642988	-0.165643
C	-0.715584	-1.401229	-2.168402
C	4.184412	0.083030	-0.978209
C	3.516735	0.364607	0.353217
C	-1.087828	-2.578169	-1.546598
C	-0.780483	1.872340	0.961894
C	3.567869	-1.091567	-1.730623
C	-2.065259	-2.393135	2.668097
C	-1.112056	1.592336	-2.980925
C	-2.243882	1.766729	0.559098
C	4.185516	-1.290277	-3.106815
H	-0.829909	-0.655735	2.565603
H	0.060323	-2.153065	2.459678
H	0.836902	0.702703	-2.865021
H	0.458881	1.716108	-1.511921
H	1.507785	-0.217205	1.772233
H	1.505274	1.555535	1.907285
H	-1.429571	-3.570212	0.309794
H	-0.668738	-1.357154	-3.250201
H	5.244831	-0.113250	-0.792427
H	4.146063	0.986565	-1.594453
H	3.533403	-0.545137	0.973621
H	4.072198	1.135755	0.904652
H	-1.335647	-3.449701	-2.138353
H	3.690884	-2.003165	-1.137667
H	2.490913	-0.943036	-1.829772
H	-2.077406	-3.444769	2.382552
H	-2.989974	-1.937944	2.316497
H	-2.067188	-2.357453	3.757258
H	-1.541867	0.886321	-3.691817
H	-0.756538	2.454054	-3.545937
H	-1.922619	1.938609	-2.339076
H	-2.627248	2.768232	0.383046
H	-2.430362	1.139335	-0.307077
H	3.745894	-2.145643	-3.620171
H	5.261494	-1.462466	-3.043937
H	4.031646	-0.413627	-3.738465

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	1.787683
O2	C14	1.404998
O2	C10	1.393849
O3	C16	1.207833
N4	C10	1.439555
N4	C5	1.426907
N4	C16	1.368627
C5	C7	1.400901
C5	C6	1.401561
C6	C8	1.508580
C6	C11	1.390543
C7	C9	1.508829
C7	C12	1.391255
C8	C18	1.524737
C8	H22	1.088981
C8	H23	1.095436
C9	H24	1.093362
C9	H25	1.087108
C9	C19	1.527760
C10	H27	1.092993
C10	H26	1.099721
C11	C15	1.383381
C11	H28	1.082069
C12	H29	1.083709
C12	C15	1.382170
C13	C14	1.515841
C13	H31	1.094350
C13	C17	1.525100
C13	H30	1.094317
C14	H33	1.098767
C14	H32	1.101278
C15	H34	1.082200
C16	C20	1.521491
C17	H35	1.094413
C17	H36	1.091662
C17	C21	1.521472
C18	H39	1.089747
C18	H38	1.088999
C18	H37	1.089779
C19	H40	1.090212
C19	H41	1.090041
C19	H42	1.090361
C20	H43	1.086725
C20	H44	1.085660
C21	H47	1.091409
C21	H46	1.091481
C21	H45	1.090162

Total SCF energy

	Value	Units
Total Energy	-1328.97412696	Eh
Nuclear Repulsion	1989.66485282	Eh
Electronic Energy	-3318.63897978	Eh
One Electron Energy	-5770.31457614	Eh
Two Electron Energy	2451.67559636	Eh
Potential Energy	-2653.28271198	Eh
Kinetic Energy	1324.30858503	Eh
Virial Ratio	2.00352300
Dispersion correction	-0.027430495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.97146	-22.44668	0.52478
y	-12.22630	11.04807	-1.17823
z	-16.87356	16.15462	-0.71893
μ [Debye]			3.75333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97412696	Eh
Final Single Point Energy	-1329.00155745
Nuclear Repulsion	1989.66485282	Eh
Dispersion correction	-0.027430495	Eh

Report data

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