bitertanol_RR_CONF69_water

Title:	bitertanol_RR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438675
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_CONF69_water
O	-3.021214	-1.690017	-0.735225
O	-0.896285	0.073382	-1.083751
N	-2.834240	1.251062	-0.913662
N	-3.086910	2.495057	-0.488540
N	-4.260403	2.044250	-2.345364
C	-3.718769	-0.731384	1.362213
C	-2.576750	-0.897955	0.338398
C	-1.934709	0.396575	-0.182805
C	-5.019879	-0.192813	0.760974
C	-4.000117	-2.117325	1.953817
C	-3.261230	0.192200	2.492727
C	0.386769	-0.054310	-0.654430
C	-3.541291	0.998708	-2.019721
C	1.338553	-0.217362	-1.658351
C	0.791300	-0.032478	0.674897
C	-3.948986	2.922317	-1.371736
C	3.108450	-0.305164	-0.006139
C	2.674965	-0.341375	-1.334122
C	2.140455	-0.152084	0.982277
C	4.541591	-0.417735	0.328344
C	5.091925	0.315704	1.381529
C	5.384913	-1.250995	-0.409862
C	6.442143	0.221013	1.684599
C	6.735473	-1.343682	-0.108600
C	7.270821	-0.607354	0.939689
H	-1.765936	-1.411541	0.877894
H	-1.567099	1.004011	0.645119
H	-5.346610	-0.766327	-0.106580
H	-5.813713	-0.262594	1.507753
H	-4.959735	0.857592	0.476999
H	-4.371339	-2.816095	1.204179
H	-4.756900	-2.045168	2.736911
H	-3.103711	-2.551180	2.402806
H	-2.304868	-0.125071	2.916617
H	-3.991976	0.181043	3.302892
H	-3.161682	1.230816	2.173354
H	-2.257291	-2.062653	-1.185301
H	-3.501557	0.067413	-2.557818
H	1.027122	-0.231189	-2.694911
H	0.089803	0.066054	1.492274
H	-4.366324	3.915091	-1.316243
H	3.393778	-0.441583	-2.137289
H	2.427465	-0.145486	2.026040
H	4.466008	0.985252	1.958227
H	4.981817	-1.847213	-1.218870
H	6.849626	0.805332	2.499158
H	7.369636	-1.998809	-0.691437
H	8.324811	-0.677999	1.173745

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	1.406263
O1	H37	0.961771
O2	C12	1.358988
O2	C8	1.412261
N3	N4	1.338691
N3	C13	1.336776
N3	C8	1.439950
N4	C16	1.306048
N5	C16	1.347566
N5	C13	1.310085
C6	C10	1.532966
C6	C9	1.531155
C6	C7	1.542774
C6	C11	1.529840
C7	H26	1.101020
C7	C8	1.536124
C8	H27	1.090676
C9	H28	1.090102
C9	H29	1.092118
C9	H30	1.089775
C10	H33	1.092412
C10	H32	1.091404
C10	H31	1.089974
C11	H36	1.091161
C11	H35	1.091092
C11	H34	1.093148
C12	C14	1.392959
C12	C15	1.389688
C13	H38	1.076307
C14	H39	1.082422
C14	C18	1.380761
C15	C19	1.388887
C15	H40	1.081625
C16	H41	1.078356
C17	C20	1.475955
C17	C18	1.397412
C17	C19	1.391910
C18	H42	1.082502
C19	H43	1.082525
C20	C22	1.396590
C20	C21	1.396424
C21	H44	1.082888
C21	C23	1.387050
C22	C24	1.386853
C22	H45	1.082800
C23	H46	1.082117
C23	C25	1.388449
C24	C25	1.388411
C24	H47	1.082152
C25	H48	1.081974

Solvation input


CPCM Dielectric	-0.03360176Eh
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	-1090.77392816	Eh
Nuclear Repulsion	2124.48849969	Eh
Electronic Energy	-3215.26242785	Eh
One Electron Energy	-5701.27938904	Eh
Two Electron Energy	2486.01696119	Eh
Potential Energy	-2176.79382811	Eh
Kinetic Energy	1086.01989994	Eh
Virial Ratio	2.00437748
Dispersion correction	-0.024502860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.51926	12.81681	1.29755
y	-7.97398	6.73905	-1.23493
z	14.74230	-13.56409	1.17822
μ [Debye]			5.44969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77392816	Eh
Final Single Point Energy	-1090.79843102
CPCM Dielectric	-0.03360176	Eh
Nuclear Repulsion	2124.48849969	Eh
Dispersion correction	-0.024502860	Eh

Report data

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