bitertanol_RS_CONF96_octanol

Title:	bitertanol_RS_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210424
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF96_octanol
O	3.284622	2.183979	1.112857
O	1.162506	0.675521	1.127611
N	2.042947	-1.021795	-0.174647
N	2.518578	-1.907347	0.704472
N	1.514370	-2.955715	-1.000570
C	4.503867	1.049629	-0.580500
C	3.451177	0.911976	0.542373
C	2.069053	0.396725	0.086432
C	5.823423	1.472227	0.074887
C	4.746112	-0.279314	-1.299505
C	4.098527	2.108722	-1.608194
C	-0.164343	0.518196	0.831341
C	1.431091	-1.661859	-1.178179
C	-0.787012	1.312647	-0.122489
C	-0.892108	-0.435526	1.526443
C	2.187666	-3.050521	0.165235
C	-2.891332	0.193189	0.312153
C	-2.136908	1.142297	-0.379402
C	-2.247231	-0.583431	1.275070
C	-4.331059	0.023612	0.031947
C	-4.813044	0.079018	-1.276998
C	-5.242558	-0.190013	1.067186
C	-6.165656	-0.072350	-1.542715
C	-6.595417	-0.341181	0.801326
C	-7.062899	-0.282636	-0.504500
H	3.838772	0.199429	1.284235
H	1.758033	0.884558	-0.842585
H	5.752377	2.439410	0.571482
H	6.152722	0.738548	0.815157
H	6.610675	1.548224	-0.677910
H	3.916986	-0.576726	-1.941589
H	4.948215	-1.095777	-0.603487
H	5.618748	-0.186381	-1.948913
H	3.169552	1.861380	-2.128039
H	4.869151	2.194176	-2.377510
H	3.976776	3.095311	-1.161399
H	2.769427	2.101259	1.920789
H	0.960472	-1.148539	-2.002920
H	-0.234091	2.078361	-0.652899
H	-0.400290	-1.061514	2.260258
H	2.437356	-3.992032	0.629332
H	-2.612436	1.782796	-1.111443
H	-2.797608	-1.344565	1.813763
H	-4.124106	0.222225	-2.100456
H	-4.897840	-0.217296	2.093683
H	-6.517716	-0.031858	-2.565491
H	-7.287007	-0.497447	1.619234
H	-8.118773	-0.399434	-0.711527

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.403989
O1	H37	0.961781
O2	C8	1.408406
O2	C12	1.368596
N3	C8	1.442582
N3	C13	1.338330
N3	N4	1.335394
N4	C16	1.306570
N5	C16	1.349599
N5	C13	1.308642
C6	C7	1.545299
C6	C9	1.532759
C6	C11	1.530403
C6	C10	1.530275
C7	C8	1.543902
C7	H26	1.099233
C8	H27	1.094435
C9	H29	1.093034
C9	H30	1.091900
C9	H28	1.089540
C10	H32	1.091741
C10	H33	1.091724
C10	H31	1.090035
C11	H34	1.092891
C11	H35	1.092250
C11	H36	1.089866
C12	C14	1.388762
C12	C15	1.386504
C13	H38	1.079434
C14	C18	1.384645
C14	H39	1.083224
C15	C19	1.386154
C15	H40	1.082696
C16	H41	1.078969
C17	C20	1.476511
C17	C18	1.395783
C17	C19	1.394709
C18	H42	1.082705
C19	H43	1.082788
C20	C21	1.395964
C20	C22	1.395774
C21	C23	1.386751
C21	H44	1.083156
C22	C24	1.386997
C22	H45	1.083176
C23	C25	1.388220
C23	H46	1.082431
C24	C25	1.388218
C24	H47	1.082446
C25	H48	1.082299

Solvation input


CPCM Dielectric	-0.02916785Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78400662	Eh
Nuclear Repulsion	2147.95415468	Eh
Electronic Energy	-3238.73816130	Eh
One Electron Energy	-5748.68851508	Eh
Two Electron Energy	2509.95035377	Eh
Potential Energy	-2176.79889230	Eh
Kinetic Energy	1086.01488568	Eh
Virial Ratio	2.00439140
Dispersion correction	-0.024780979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93348	-19.44108	-0.50760
y	8.08901	-7.41299	0.67602
z	-7.30525	6.79488	-0.51037
μ [Debye]			2.51000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78400662	Eh
Final Single Point Energy	-1090.8087876
CPCM Dielectric	-0.02916785	Eh
Nuclear Repulsion	2147.95415468	Eh
Dispersion correction	-0.024780979	Eh

Report data

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