bitertanol_RS_CONF43_water

Title:	bitertanol_RS_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210401
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_RS_CONF43_water
O	2.956282	2.518819	0.309239
O	1.047038	0.769327	0.844964
N	2.190401	-1.069126	0.014873
N	2.142760	-1.843372	-1.074285
N	2.508137	-3.083177	0.758028
C	4.588612	0.860807	-0.480188
C	3.304125	1.153279	0.336528
C	2.037733	0.368207	-0.061101
C	5.636766	1.904928	-0.071482
C	5.172030	-0.517661	-0.150902
C	4.346493	0.961004	-1.987904
C	-0.269354	0.562907	0.568408
C	2.408675	-1.821470	1.097045
C	-0.757412	-0.063516	-0.571432
C	-1.159948	1.034555	1.529456
C	2.343837	-3.036999	-0.579375
C	-3.036838	0.256692	0.211453
C	-2.128630	-0.207194	-0.736233
C	-2.520763	0.882580	1.349140
C	-4.491011	0.087360	0.024753
C	-5.065715	0.175950	-1.245065
C	-5.327417	-0.169952	1.113163
C	-6.431028	0.008375	-1.421509
C	-6.693318	-0.334437	0.937225
C	-7.251596	-0.247660	-0.331063
H	3.523561	0.922998	1.386046
H	1.760772	0.595869	-1.094963
H	6.595436	1.661701	-0.531645
H	5.375639	2.914784	-0.386804
H	5.788605	1.920431	1.010143
H	6.185543	-0.585713	-0.550187
H	4.617299	-1.342532	-0.594435
H	5.238485	-0.684131	0.926351
H	3.691804	0.171029	-2.359285
H	5.292853	0.868353	-2.523440
H	3.914323	1.919850	-2.286063
H	2.931264	2.821015	-0.605791
H	2.480958	-1.424561	2.097093
H	-0.105733	-0.460869	-1.336902
H	-0.779754	1.531616	2.412740
H	2.365310	-3.912724	-1.208312
H	-2.484912	-0.718280	-1.621436
H	-3.189806	1.278679	2.102313
H	-4.444371	0.396060	-2.104249
H	-4.908032	-0.263470	2.107180
H	-6.855123	0.086488	-2.414002
H	-7.321935	-0.539386	1.793920
H	-8.316866	-0.377899	-0.468494

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	1.409411
O1	H37	0.963965
O2	C8	1.401188
O2	C12	1.360875
N3	C8	1.447413
N3	N4	1.337158
N3	C13	1.335950
N4	C16	1.307713
N5	C16	1.348248
N5	C13	1.310240
C6	C7	1.549991
C6	C9	1.534880
C6	C10	1.532638
C6	C11	1.530316
C7	C8	1.542140
C7	H26	1.096663
C8	H27	1.094261
C9	H30	1.092341
C9	H28	1.090852
C9	H29	1.089690
C10	H33	1.092063
C10	H31	1.091452
C10	H32	1.088513
C11	H36	1.093186
C11	H35	1.091320
C11	H34	1.091147
C12	C15	1.392560
C12	C14	1.389187
C13	H38	1.078359
C14	C18	1.388539
C14	H39	1.080981
C15	C19	1.381097
C15	H40	1.082501
C16	H41	1.078386
C17	C20	1.475855
C17	C19	1.397283
C17	C18	1.392171
C18	H42	1.082465
C19	H43	1.082489
C20	C21	1.396628
C20	C22	1.396575
C21	C23	1.386829
C21	H44	1.082919
C22	C24	1.386973
C22	H45	1.082912
C23	C25	1.388509
C23	H46	1.082128
C24	C25	1.388438
C24	H47	1.082169
C25	H48	1.081966

Solvation input


CPCM Dielectric	-0.03723677Eh
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	-1090.77358432	Eh
Nuclear Repulsion	2133.23251812	Eh
Electronic Energy	-3224.00610244	Eh
One Electron Energy	-5719.19354522	Eh
Two Electron Energy	2495.18744278	Eh
Potential Energy	-2176.77611853	Eh
Kinetic Energy	1086.00253421	Eh
Virial Ratio	2.00439322
Dispersion correction	-0.024458664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27959	-19.81608	0.46351
y	6.51854	-5.72120	0.79734
z	-5.99646	5.23594	-0.76051
μ [Debye]			3.03847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77358432	Eh
Final Single Point Energy	-1090.79804298
CPCM Dielectric	-0.03723677	Eh
Nuclear Repulsion	2133.23251812	Eh
Dispersion correction	-0.024458664	Eh

Report data

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