bitertanol_RS_CONF9_octanol

Title:	bitertanol_RS_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210431
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_CONF9_octanol
O	3.940821	0.320330	1.386590
O	1.350213	0.536953	0.529141
N	2.172472	-1.594916	0.077522
N	2.106954	-2.512581	-0.890926
N	2.133031	-3.493698	1.119044
C	3.993400	1.717720	-0.650934
C	3.662188	0.358313	0.011215
C	2.250377	-0.181437	-0.254821
C	3.180988	2.889273	-0.094551
C	5.481266	1.990741	-0.402710
C	3.765640	1.617997	-2.160665
C	0.010593	0.420894	0.321721
C	2.190921	-2.193129	1.273847
C	-0.794939	1.152929	1.188991
C	-0.574596	-0.353526	-0.672275
C	2.086700	-3.634530	-0.220552
C	-2.783777	0.329193	0.077648
C	-2.169885	1.104761	1.064622
C	-1.958113	-0.389005	-0.782615
C	-4.253912	0.261876	-0.038741
C	-4.873828	0.181555	-1.287381
C	-5.060703	0.267556	1.101006
C	-6.254622	0.105429	-1.392336
C	-6.441512	0.194932	0.996131
C	-7.045171	0.111960	-0.251194
H	4.335308	-0.374135	-0.447963
H	2.019336	-0.123017	-1.321598
H	2.122149	2.830270	-0.345169
H	3.264782	2.985065	0.991065
H	3.557371	3.824574	-0.514729
H	5.789834	2.902418	-0.918557
H	6.108968	1.177137	-0.775457
H	5.705764	2.124289	0.656279
H	2.708853	1.551296	-2.427222
H	4.275066	0.753334	-2.593466
H	4.156391	2.506607	-2.659844
H	3.410924	0.985752	1.840692
H	2.233679	-1.661667	2.210112
H	-0.339053	1.765063	1.957086
H	0.006734	-0.951802	-1.360480
H	2.032362	-4.591736	-0.715321
H	-2.771864	1.697898	1.741609
H	-2.391152	-1.020435	-1.548122
H	-4.275488	0.197355	-2.190108
H	-4.607028	0.306564	2.083706
H	-6.714023	0.048121	-2.370826
H	-7.046571	0.193561	1.893774
H	-8.122772	0.052794	-0.333116

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	1.403829
O1	H37	0.964254
O2	C8	1.393189
O2	C12	1.360542
N3	C8	1.454113
N3	C13	1.337682
N3	N4	1.335774
N4	C16	1.307127
N5	C16	1.347775
N5	C13	1.311028
C6	C7	1.547944
C6	C10	1.532939
C6	C9	1.530396
C6	C11	1.530068
C7	C8	1.534704
C7	H26	1.095635
C8	H27	1.093072
C9	H29	1.093051
C9	H30	1.092246
C9	H28	1.089693
C10	H32	1.093116
C10	H31	1.092002
C10	H33	1.090730
C11	H35	1.092920
C11	H34	1.091925
C11	H36	1.091556
C12	C14	1.391731
C12	C15	1.389317
C13	H38	1.077438
C14	C18	1.381399
C14	H39	1.082825
C15	C19	1.388363
C15	H40	1.081436
C16	H41	1.078885
C17	C20	1.476271
C17	C18	1.397314
C17	C19	1.391970
C18	H42	1.082821
C19	H43	1.082695
C20	C22	1.396412
C20	C21	1.396370
C21	C23	1.386868
C21	H44	1.083133
C22	C24	1.386689
C22	H45	1.083071
C23	C25	1.388242
C23	H46	1.082486
C24	C25	1.388203
C24	H47	1.082525
C25	H48	1.082329

Solvation input


CPCM Dielectric	-0.02797817Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78691230	Eh
Nuclear Repulsion	2138.84827882	Eh
Electronic Energy	-3229.63519112	Eh
One Electron Energy	-5730.10076338	Eh
Two Electron Energy	2500.46557226	Eh
Potential Energy	-2176.79100997	Eh
Kinetic Energy	1086.00409768	Eh
Virial Ratio	2.00440405
Dispersion correction	-0.024205841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43700	-14.65734	-0.22035
y	16.33990	-14.49914	1.84076
z	-6.77950	6.28806	-0.49145
μ [Debye]			4.87499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7869123	Eh
Final Single Point Energy	-1090.81111814
CPCM Dielectric	-0.02797817	Eh
Nuclear Repulsion	2138.84827882	Eh
Dispersion correction	-0.024205841	Eh

Report data

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