butachlor_CONF862_octanol

Title:	butachlor_CONF862_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368702
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_CONF862_octanol
Cl	-3.144835	1.941942	1.301152
O	2.167996	0.652513	-0.038782
O	0.131319	2.467311	1.877614
N	-0.115611	0.892650	0.270380
C	-0.763094	-0.284675	-0.215954
C	-0.457538	-1.531919	0.347177
C	-1.661375	-0.161926	-1.284519
C	0.487157	-1.717855	1.508864
C	-1.977373	1.152927	-1.949292
C	1.035057	1.359145	-0.458352
C	-1.078676	-2.659168	-0.184344
C	-2.269419	-1.314950	-1.771134
C	4.446006	0.034858	-0.422569
C	3.330266	0.998971	-0.765531
C	-1.979869	-2.555457	-1.229615
C	-0.491966	1.533891	1.407835
C	4.182233	-1.401509	-0.859367
C	-0.192029	-2.311224	2.740517
C	-1.439209	1.230765	-3.376034
C	-1.777854	1.074748	2.070050
C	5.339708	-2.331376	-0.529597
H	0.969708	-0.782411	1.782602
H	1.293643	-2.386248	1.194181
H	-1.591014	1.989800	-1.368888
H	-3.062194	1.280261	-1.972633
H	1.149749	2.436770	-0.305553
H	0.856908	1.191747	-1.526279
H	-0.850708	-3.634447	0.229216
H	-2.977874	-1.237002	-2.587698
H	4.643045	0.072329	0.653643
H	5.353789	0.402105	-0.910476
H	3.632710	2.028198	-0.529736
H	3.130267	0.966295	-1.846325
H	-2.456043	-3.444142	-1.624073
H	3.271405	-1.776113	-0.385420
H	3.994894	-1.420044	-1.937375
H	-1.007384	-1.680192	3.096542
H	0.524277	-2.411295	3.557014
H	-0.603396	-3.301729	2.543797
H	-1.679852	2.196495	-3.822778
H	-1.871682	0.458032	-4.012922
H	-0.354917	1.114025	-3.406818
H	-1.979327	0.012030	1.983778
H	-1.755619	1.352736	3.120613
H	6.263768	-2.006574	-1.012156
H	5.138974	-3.351195	-0.861562
H	5.526814	-2.368592	0.545468

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	1.792168
O2	C10	1.399614
O2	C14	1.413884
O3	C16	1.216737
N4	C10	1.439689
N4	C16	1.358910
N4	C5	1.428933
C5	C6	1.402176
C5	C7	1.401359
C6	C11	1.392486
C6	C8	1.508820
C7	C12	1.391394
C7	C9	1.506856
C8	C18	1.526548
C8	H22	1.087586
C8	H23	1.093707
C9	H24	1.089265
C9	H25	1.092518
C9	C19	1.526850
C10	H26	1.094430
C10	H27	1.095549
C11	H28	1.083591
C11	C15	1.384015
C12	C15	1.384175
C12	H29	1.083864
C13	H30	1.094742
C13	C14	1.513939
C13	H31	1.094072
C13	C17	1.524309
C14	H32	1.098353
C14	H33	1.099629
C15	H34	1.082636
C16	C20	1.517514
C17	H35	1.092960
C17	H36	1.094322
C17	C21	1.520904
C18	H38	1.090768
C18	H39	1.090423
C18	H37	1.090761
C19	H40	1.090928
C19	H42	1.090993
C19	H41	1.090768
C20	H43	1.085082
C20	H44	1.086947
C21	H46	1.091112
C21	H45	1.091900
C21	H47	1.091860

Solvation input


CPCM Dielectric	-0.02613277Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99998074	Eh
Nuclear Repulsion	1962.50193708	Eh
Electronic Energy	-3291.50191782	Eh
One Electron Energy	-5716.42917581	Eh
Two Electron Energy	2424.92725798	Eh
Potential Energy	-2653.25595662	Eh
Kinetic Energy	1324.25597588	Eh
Virial Ratio	2.00358239
Dispersion correction	-0.025971912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.76966	-27.58038	0.18928
y	-16.72096	15.20861	-1.51235
z	-11.29084	10.00107	-1.28977
μ [Debye]			5.07503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99998074	Eh
Final Single Point Energy	-1329.02595266
CPCM Dielectric	-0.02613277	Eh
Nuclear Repulsion	1962.50193708	Eh
Dispersion correction	-0.025971912	Eh

Report data

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