bitertanol_RR_CONF93_water

Title:	bitertanol_RR_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438668
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_CONF93_water
O	-2.780150	-0.697482	-1.800331
O	-0.837348	1.005951	-0.670580
N	-2.901093	1.594836	0.072581
N	-3.638933	1.855151	-1.014573
N	-4.206618	3.224827	0.664160
C	-3.527634	-1.497854	0.417650
C	-2.441957	-0.799345	-0.438996
C	-1.920938	0.544281	0.104651
C	-3.039750	-1.626764	1.862487
C	-4.885674	-0.793120	0.402649
C	-3.712637	-2.905194	-0.159494
C	0.419733	0.553756	-0.421406
C	-3.254271	2.419781	1.061930
C	0.766586	-0.326241	0.597658
C	1.411097	1.046583	-1.267250
C	-4.404795	2.833785	-0.610204
C	3.100116	-0.209829	-0.067754
C	2.095272	-0.692901	0.764784
C	2.726979	0.667903	-1.089336
C	4.508450	-0.609995	0.116406
C	5.340203	-0.819193	-0.985653
C	5.043674	-0.787000	1.393966
C	6.665566	-1.190678	-0.816026
C	6.368726	-1.160498	1.563676
C	7.186137	-1.362871	0.459630
H	-1.573911	-1.468662	-0.404237
H	-1.632282	0.445357	1.152774
H	-3.717657	-2.265129	2.431362
H	-2.047185	-2.081567	1.920197
H	-3.003517	-0.668917	2.385514
H	-5.256778	-0.627005	-0.609664
H	-4.882699	0.162003	0.928659
H	-5.622375	-1.419980	0.908843
H	-4.119674	-2.881076	-1.170448
H	-4.405158	-3.478904	0.458775
H	-2.769178	-3.454924	-0.191360
H	-3.411684	0.027723	-1.909637
H	-2.794151	2.399632	2.037208
H	0.035692	-0.750957	1.272253
H	1.145153	1.737450	-2.057013
H	-5.133979	3.287582	-1.262134
H	2.335945	-1.392129	1.555344
H	3.478883	1.083285	-1.748161
H	4.944964	-0.710034	-1.987920
H	4.426326	-0.612855	2.266591
H	7.290822	-1.352916	-1.684256
H	6.765654	-1.285344	2.562667
H	8.220179	-1.652327	0.592244

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	1.406408
O1	H37	0.967835
O2	C12	1.358978
O2	C8	1.410067
N3	C13	1.335695
N3	C8	1.437149
N3	N4	1.339431
N4	C16	1.306822
N5	C13	1.308925
N5	C16	1.347662
C6	C9	1.530426
C6	C10	1.530081
C6	C11	1.532295
C6	C7	1.549339
C7	C8	1.540241
C7	H26	1.096676
C8	H27	1.091636
C9	H30	1.091944
C9	H28	1.091186
C9	H29	1.093326
C10	H33	1.091748
C10	H32	1.090392
C10	H31	1.090912
C11	H34	1.090087
C11	H36	1.092398
C11	H35	1.091323
C12	C14	1.390393
C12	C15	1.393246
C13	H38	1.078556
C14	C18	1.388444
C14	H39	1.081512
C15	C19	1.380796
C15	H40	1.082474
C16	H41	1.078264
C17	C20	1.475619
C17	C18	1.391470
C17	C19	1.397596
C18	H42	1.082510
C19	H43	1.082567
C20	C21	1.396464
C20	C22	1.396408
C21	H44	1.082898
C21	C23	1.386853
C22	C24	1.387107
C22	H45	1.083014
C23	H46	1.082169
C23	C25	1.388504
C24	H47	1.082184
C24	C25	1.388536
C25	H48	1.081949

Solvation input


CPCM Dielectric	-0.03802882Eh
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	-1090.77442927	Eh
Nuclear Repulsion	2129.29697002	Eh
Electronic Energy	-3220.07139929	Eh
One Electron Energy	-5711.10179815	Eh
Two Electron Energy	2491.03039886	Eh
Potential Energy	-2176.78918119	Eh
Kinetic Energy	1086.01475193	Eh
Virial Ratio	2.00438270
Dispersion correction	-0.024458071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.19868	11.57646	0.37778
y	-15.91315	15.13634	-0.77681
z	7.02678	-5.29919	1.72760
μ [Debye]			4.90951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77442927	Eh
Final Single Point Energy	-1090.79888734
CPCM Dielectric	-0.03802882	Eh
Nuclear Repulsion	2129.29697002	Eh
Dispersion correction	-0.024458071	Eh

Report data

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