bitertanol_RR_CONF66_water

Title:	bitertanol_RR_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438676
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF66_water
O	-3.571495	-1.232254	-1.505377
O	-1.056034	-1.144594	-0.470108
N	-2.046349	0.941616	-0.133029
N	-2.328944	1.341512	-1.379597
N	-1.968704	3.110478	-0.052694
C	-4.631446	-0.670660	0.650500
C	-3.377937	-1.166268	-0.113536
C	-2.057637	-0.458145	0.231447
C	-4.342004	-0.614034	2.151305
C	-5.154242	0.688541	0.179088
C	-5.732996	-1.708736	0.408913
C	0.259204	-0.861709	-0.253344
C	-1.837107	2.008734	0.642695
C	0.756165	-0.179837	0.849847
C	1.139227	-1.331755	-1.223646
C	-2.271901	2.643826	-1.280038
C	3.020441	-0.425370	0.003649
C	2.123402	0.032511	0.965082
C	2.497631	-1.119836	-1.090135
C	4.471788	-0.187639	0.130470
C	5.097140	-0.203397	1.378980
C	5.255044	0.058299	-0.999422
C	6.461376	0.019429	1.493545
C	6.619555	0.277964	-0.885264
C	7.229315	0.259801	0.361987
H	-3.215688	-2.198542	0.217438
H	-1.895479	-0.503074	1.311071
H	-3.901001	-1.544726	2.516406
H	-3.671387	0.203797	2.423117
H	-5.268186	-0.454770	2.705952
H	-5.347907	0.709575	-0.894386
H	-4.493144	1.519754	0.424168
H	-6.104929	0.898610	0.672952
H	-6.006581	-1.773269	-0.644415
H	-6.632943	-1.442338	0.965656
H	-5.427016	-2.704794	0.736982
H	-3.510979	-0.339589	-1.872084
H	-1.602383	1.943052	1.693611
H	0.116007	0.186859	1.639620
H	0.753707	-1.874196	-2.077377
H	-2.452907	3.284575	-2.128156
H	2.483694	0.586227	1.822528
H	3.160277	-1.516564	-1.848489
H	4.518444	-0.410515	2.270538
H	4.793795	0.097689	-1.978378
H	6.926746	-0.003997	2.470213
H	7.206189	0.470997	-1.773887
H	8.293940	0.430917	0.451151

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	1.406784
O1	H37	0.966947
O2	C12	1.362667
O2	C8	1.402355
N3	C13	1.335766
N3	N4	1.339294
N3	C8	1.446479
N4	C16	1.307359
N5	C13	1.309475
N5	C16	1.347615
C6	C9	1.529509
C6	C7	1.549407
C6	C11	1.532768
C6	C10	1.530677
C7	C8	1.537415
C7	H26	1.096110
C8	H27	1.092658
C9	H30	1.091243
C9	H28	1.092689
C9	H29	1.091997
C10	H32	1.089968
C10	H33	1.091713
C10	H31	1.091006
C11	H34	1.090189
C11	H35	1.091254
C11	H36	1.092421
C12	C14	1.388866
C12	C15	1.391715
C13	H38	1.078811
C14	C18	1.388419
C14	H39	1.080745
C15	C19	1.381302
C15	H40	1.082462
C16	H41	1.078252
C17	C20	1.476146
C17	C19	1.397132
C17	C18	1.392368
C18	H42	1.082416
C19	H43	1.082402
C20	C21	1.396456
C20	C22	1.396650
C21	H44	1.082895
C21	C23	1.387053
C22	C24	1.386786
C22	H45	1.082893
C23	H46	1.082127
C23	C25	1.388500
C24	H47	1.082152
C24	C25	1.388442
C25	H48	1.081969

Solvation input


CPCM Dielectric	-0.03904107Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77609206	Eh
Nuclear Repulsion	2143.61638079	Eh
Electronic Energy	-3234.39247285	Eh
One Electron Energy	-5739.93566353	Eh
Two Electron Energy	2505.54319068	Eh
Potential Energy	-2176.78832330	Eh
Kinetic Energy	1086.01223125	Eh
Virial Ratio	2.00438656
Dispersion correction	-0.024686846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.20194	20.23104	0.02910
y	-4.02205	3.98895	-0.03310
z	8.57333	-6.77067	1.80266
μ [Debye]			4.58336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77609206	Eh
Final Single Point Energy	-1090.8007789
CPCM Dielectric	-0.03904107	Eh
Nuclear Repulsion	2143.61638079	Eh
Dispersion correction	-0.024686846	Eh

Report data

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