bitertanol_RS_CONF94_water

Title:	bitertanol_RS_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438618
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_RS_CONF94_water
O	3.395296	1.815430	1.540375
O	1.216845	0.389834	1.301325
N	1.995151	-0.958646	-0.411916
N	2.472442	-2.046505	0.201105
N	1.378785	-2.614790	-1.674797
C	4.469807	1.120733	-0.467251
C	3.488909	0.722837	0.658312
C	2.070549	0.354402	0.178506
C	4.040907	2.415898	-1.160878
C	5.846851	1.331628	0.170991
C	4.607421	0.016660	-1.518925
C	-0.122907	0.309530	1.004256
C	1.334497	-1.316680	-1.515601
C	-0.787119	1.403312	0.467940
C	-0.805104	-0.871164	1.252421
C	2.085149	-3.006737	-0.595116
C	-2.850534	0.135197	0.431374
C	-2.139274	1.310705	0.184476
C	-2.160952	-0.949176	0.974274
C	-4.292045	0.044831	0.123919
C	-4.846850	-1.140208	-0.363097
C	-5.132338	1.144710	0.307556
C	-6.199568	-1.222335	-0.658044
C	-6.484732	1.062902	0.011608
C	-7.024515	-0.121007	-0.472788
H	3.902618	-0.155039	1.172993
H	1.722410	1.054192	-0.588724
H	4.018148	3.265753	-0.479246
H	4.748324	2.657949	-1.956335
H	3.058100	2.337298	-1.630798
H	6.581646	1.578752	-0.597740
H	6.194427	0.426984	0.675864
H	5.848959	2.143508	0.897513
H	3.726257	-0.082866	-2.153038
H	4.820070	-0.956829	-1.073290
H	5.439842	0.256182	-2.182940
H	2.911245	1.540234	2.324652
H	0.853612	-0.605422	-2.168712
H	-0.256712	2.326876	0.272150
H	-0.285227	-1.722254	1.673317
H	2.321322	-4.038912	-0.389539
H	-2.638846	2.166135	-0.251398
H	-2.685452	-1.869486	1.196299
H	-4.214831	-2.002667	-0.534379
H	-4.732911	2.070209	0.703044
H	-6.607684	-2.148001	-1.042107
H	-7.119001	1.925686	0.167145
H	-8.079406	-0.184711	-0.704584

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	1.407323
O1	H37	0.961836
O2	C12	1.374640
O2	C8	1.410953
N3	N4	1.336802
N3	C8	1.441658
N3	C13	1.335205
N4	C16	1.306143
N5	C16	1.348437
N5	C13	1.308585
C6	C7	1.545113
C6	C10	1.532345
C6	C9	1.530531
C6	C11	1.530991
C7	H26	1.098507
C7	C8	1.541980
C8	H27	1.095239
C9	H28	1.089676
C9	H29	1.091686
C9	H30	1.092205
C10	H33	1.089490
C10	H31	1.091761
C10	H32	1.092743
C11	H36	1.091426
C11	H35	1.091554
C11	H34	1.090163
C12	C14	1.387505
C12	C15	1.386008
C13	H38	1.078746
C14	H39	1.082883
C14	C18	1.384648
C15	C19	1.386281
C15	H40	1.082488
C16	H41	1.078622
C17	C20	1.476702
C17	C18	1.395947
C17	C19	1.395037
C18	H42	1.082275
C19	H43	1.082297
C20	C22	1.396262
C20	C21	1.396177
C21	H44	1.082876
C21	C23	1.386934
C22	H45	1.082821
C22	C24	1.386812
C23	C25	1.388445
C23	H46	1.082091
C24	H47	1.082074
C24	C25	1.388397
C25	H48	1.081935

Solvation input


CPCM Dielectric	-0.03360967Eh
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	-1090.77365360	Eh
Nuclear Repulsion	2153.97454113	Eh
Electronic Energy	-3244.74819474	Eh
One Electron Energy	-5760.76347568	Eh
Two Electron Energy	2516.01528095	Eh
Potential Energy	-2176.80867315	Eh
Kinetic Energy	1086.03501955	Eh
Virial Ratio	2.00436324
Dispersion correction	-0.024988370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.65228	-19.22931	-0.57702
y	9.39303	-8.60206	0.79098
z	-6.25698	5.82268	-0.43430
μ [Debye]			2.72248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7736536	Eh
Final Single Point Energy	-1090.79864197
CPCM Dielectric	-0.03360967	Eh
Nuclear Repulsion	2153.97454113	Eh
Dispersion correction	-0.024988370	Eh

Report data

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