bitertanol_RR_CONF49_water

Title:	bitertanol_RR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210544
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_RR_CONF49_water
O	-4.579951	0.536301	0.060331
O	-1.267789	-0.538572	-0.704027
N	-2.204661	1.584189	-0.579569
N	-2.098331	2.674986	0.182946
N	-2.384725	3.243048	-1.967444
C	-3.812046	-1.596779	0.826640
C	-3.576349	-0.426334	-0.153936
C	-2.191216	0.247735	-0.012736
C	-2.716726	-2.659378	0.711980
C	-3.883197	-1.111222	2.276032
C	-5.146661	-2.250373	0.454719
C	0.061711	-0.443306	-0.424468
C	-2.381839	1.937341	-1.854976
C	0.867063	-1.422069	-0.999716
C	0.635434	0.541790	0.369595
C	-2.205495	3.639674	-0.692516
C	2.833572	-0.425518	0.002647
C	2.232206	-1.409599	-0.785717
C	2.008719	0.539876	0.572418
C	4.293119	-0.404589	0.220288
C	5.007664	-1.589129	0.408174
C	4.992511	0.803658	0.243587
C	6.378928	-1.565581	0.616368
C	6.363589	0.827170	0.451282
C	7.062908	-0.357439	0.639621
H	-3.633822	-0.826337	-1.175954
H	-1.923010	0.376554	1.039669
H	-1.752628	-2.324357	1.095830
H	-3.001224	-3.533005	1.301667
H	-2.573293	-2.995069	-0.316429
H	-2.953535	-0.645860	2.610641
H	-4.062893	-1.960132	2.938858
H	-4.692247	-0.398664	2.437303
H	-5.986364	-1.563723	0.559937
H	-5.340004	-3.106444	1.103962
H	-5.138535	-2.616321	-0.574935
H	-4.776065	0.980106	-0.768617
H	-2.494720	1.229919	-2.661582
H	0.420330	-2.188582	-1.619948
H	0.050840	1.321975	0.836631
H	-2.154818	4.675962	-0.399099
H	2.838984	-2.172053	-1.257431
H	2.432582	1.309297	1.205069
H	4.486822	-2.538686	0.412612
H	4.465299	1.734950	0.078090
H	6.912762	-2.494438	0.768556
H	6.887191	1.774187	0.458403
H	8.132399	-0.339245	0.802307

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	1.407051
O1	H37	0.960509
O2	C8	1.396023
O2	C12	1.361910
N3	C8	1.451754
N3	C13	1.335205
N3	N4	1.335130
N4	C16	1.307112
N5	C16	1.347174
N5	C13	1.310545
C6	C7	1.545000
C6	C11	1.531897
C6	C9	1.530356
C6	C10	1.530217
C7	C8	1.546900
C7	H26	1.099012
C8	H27	1.093657
C9	H29	1.091739
C9	H30	1.091277
C9	H28	1.090443
C10	H31	1.092152
C10	H32	1.091914
C10	H33	1.090096
C11	H36	1.092781
C11	H35	1.091676
C11	H34	1.089798
C12	C14	1.391934
C12	C15	1.389283
C13	H38	1.078796
C14	C18	1.381871
C14	H39	1.082497
C15	C19	1.388183
C15	H40	1.081000
C16	H41	1.078218
C17	C20	1.475833
C17	C18	1.396988
C17	C19	1.391764
C18	H42	1.082603
C19	H43	1.082551
C20	C22	1.396264
C20	C21	1.396070
C21	C23	1.387179
C21	H44	1.083030
C22	C24	1.386919
C22	H45	1.082888
C23	C25	1.388516
C23	H46	1.082088
C24	C25	1.388459
C24	H47	1.082151
C25	H48	1.081947

Solvation input


CPCM Dielectric	-0.03463276Eh
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	-1090.77391346	Eh
Nuclear Repulsion	2134.87027721	Eh
Electronic Energy	-3225.64419067	Eh
One Electron Energy	-5722.34193344	Eh
Two Electron Energy	2496.69774277	Eh
Potential Energy	-2176.79430274	Eh
Kinetic Energy	1086.02038928	Eh
Virial Ratio	2.00437701
Dispersion correction	-0.024268858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.17853	13.25664	0.07811
y	-15.44641	14.01004	-1.43637
z	8.30444	-8.56561	-0.26117
μ [Debye]			3.71614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77391346	Eh
Final Single Point Energy	-1090.79818232
CPCM Dielectric	-0.03463276	Eh
Nuclear Repulsion	2134.87027721	Eh
Dispersion correction	-0.024268858	Eh

Report data

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