butachlor_CONF88_water

Title:	butachlor_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368607
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_CONF88_water
Cl	-2.654260	1.814112	2.138546
O	2.368060	-0.484591	0.214585
O	0.528088	2.020153	1.792798
N	0.081792	0.117292	0.643315
C	-0.858416	-0.663555	-0.101565
C	-1.780241	-1.451915	0.598238
C	-0.831103	-0.635617	-1.501850
C	-1.780601	-1.593907	2.098156
C	0.164121	0.169443	-2.294628
C	1.296316	-0.546185	1.106662
C	-2.722976	-2.170265	-0.133465
C	-1.789854	-1.371903	-2.191002
C	4.296769	0.636136	-0.668326
C	3.037315	0.767564	0.160461
C	-2.737641	-2.124283	-1.516119
C	-0.222012	1.361318	1.090280
C	4.059091	0.319933	-2.140177
C	-1.313982	-2.978253	2.541836
C	-0.284586	1.597117	-2.587537
C	-1.575384	1.939911	0.713160
C	5.350714	0.323773	-2.943438
H	-2.793983	-1.423980	2.467433
H	-1.155693	-0.838782	2.572777
H	0.328995	-0.344482	-3.243908
H	1.127940	0.189392	-1.792047
H	1.063954	-1.602695	1.230601
H	1.567570	-0.135617	2.082915
H	-3.454219	-2.771255	0.394191
H	-1.786907	-1.354529	-3.274253
H	4.954485	-0.117059	-0.223122
H	4.827983	1.589208	-0.587779
H	3.292144	1.094481	1.175508
H	2.389480	1.535305	-0.280923
H	-3.479529	-2.684999	-2.069815
H	3.571289	-0.652512	-2.243096
H	3.365881	1.056377	-2.559158
H	-1.959763	-3.764408	2.149589
H	-1.325184	-3.053958	3.629635
H	-0.297455	-3.184465	2.204642
H	0.425489	2.083717	-3.257260
H	-0.342574	2.204533	-1.684392
H	-1.263693	1.618255	-3.067770
H	-1.452243	2.997012	0.487772
H	-2.072679	1.453342	-0.119037
H	6.056760	-0.417162	-2.563543
H	5.841801	1.297689	-2.898161
H	5.169191	0.094988	-3.994215

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	1.792073
O2	C10	1.395790
O2	C14	1.420818
O3	C16	1.220756
N4	C16	1.356346
N4	C10	1.459438
N4	C5	1.431279
C5	C7	1.400830
C5	C6	1.400356
C6	C8	1.506624
C6	C11	1.392898
C7	C12	1.391492
C7	C9	1.505686
C8	H22	1.091872
C8	C18	1.526761
C8	H23	1.089031
C9	H25	1.087167
C9	H24	1.091987
C9	C19	1.524922
C10	H27	1.093259
C10	H26	1.088837
C11	C15	1.383496
C11	H28	1.083663
C12	H29	1.083394
C12	C15	1.385584
C13	C14	1.513402
C13	H31	1.094085
C13	C17	1.524080
C13	H30	1.094577
C14	H32	1.096418
C14	H33	1.097240
C15	H34	1.082303
C16	C20	1.519409
C17	C21	1.521030
C17	H36	1.094731
C17	H35	1.092791
C18	H38	1.090488
C18	H39	1.090665
C18	H37	1.090381
C19	H41	1.089948
C19	H42	1.090743
C19	H40	1.090649
C20	H44	1.084714
C20	H43	1.087854
C21	H46	1.091663
C21	H47	1.090608
C21	H45	1.091699

Solvation input


CPCM Dielectric	-0.02973748Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98860093	Eh
Nuclear Repulsion	1972.47079761	Eh
Electronic Energy	-3301.45939854	Eh
One Electron Energy	-5736.08080972	Eh
Two Electron Energy	2434.62141118	Eh
Potential Energy	-2653.24384708	Eh
Kinetic Energy	1324.25524615	Eh
Virial Ratio	2.00357435
Dispersion correction	-0.027661745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.52086	-24.95957	-0.43871
y	-7.83549	6.93499	-0.90049
z	-17.93977	16.50434	-1.43543
μ [Debye]			4.44910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98860093	Eh
Final Single Point Energy	-1329.01626268
CPCM Dielectric	-0.02973748	Eh
Nuclear Repulsion	1972.47079761	Eh
Dispersion correction	-0.027661745	Eh

Report data

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