bitertanol_RS_CONF41_water

Title:	bitertanol_RS_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438632
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_CONF41_water
O	3.219563	2.270240	1.070569
O	1.132643	0.622280	1.179846
N	2.021961	-0.927860	-0.298953
N	1.652660	-1.295112	-1.530421
N	2.174093	-3.093060	-0.293725
C	4.541348	0.957682	-0.427446
C	3.399594	0.949672	0.614597
C	2.033211	0.457319	0.107341
C	4.967226	-0.463742	-0.811096
C	4.154851	1.727117	-1.691581
C	5.755538	1.634531	0.221453
C	-0.201107	0.496818	0.876495
C	2.324020	-2.008743	0.425424
C	-0.829737	1.386856	0.017090
C	-0.922687	-0.522982	1.476313
C	1.768291	-2.595992	-1.479501
C	-2.934779	0.232928	0.357089
C	-2.183182	1.247709	-0.239028
C	-2.279997	-0.644108	1.222471
C	-4.378839	0.095964	0.078951
C	-5.171951	1.220556	-0.159294
C	-4.985773	-1.161179	0.042586
C	-6.525965	1.092103	-0.429807
C	-6.340818	-1.289494	-0.223492
C	-7.117159	-0.163666	-0.462964
H	3.711648	0.294441	1.443282
H	1.722063	1.032238	-0.768377
H	5.905709	-0.420980	-1.366960
H	5.141890	-1.089331	0.066916
H	4.252893	-0.971248	-1.458265
H	5.019047	1.811144	-2.352992
H	3.814437	2.739631	-1.471642
H	3.371826	1.223704	-2.261781
H	5.583631	2.687028	0.440865
H	6.611874	1.577299	-0.452710
H	6.040797	1.138162	1.152287
H	2.587878	2.260627	1.797342
H	2.641582	-1.968447	1.455282
H	-0.275233	2.190074	-0.451835
H	-0.430676	-1.210162	2.152760
H	1.543022	-3.216162	-2.332387
H	-2.653013	1.938708	-0.926787
H	-2.832222	-1.430582	1.720407
H	-4.735060	2.210315	-0.117266
H	-4.393906	-2.053357	0.203611
H	-7.121477	1.977802	-0.608262
H	-6.788535	-2.274209	-0.251968
H	-8.173552	-0.263982	-0.674067

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	1.408624
O1	H37	0.962973
O2	C12	1.373554
O2	C8	1.410142
N3	C8	1.443580
N3	C13	1.335766
N3	N4	1.337075
N4	C16	1.307001
N5	C13	1.309732
N5	C16	1.348264
C6	C7	1.545807
C6	C11	1.534096
C6	C10	1.529525
C6	C9	1.532647
C7	H26	1.101555
C7	C8	1.538416
C8	H27	1.092807
C9	H30	1.089340
C9	H28	1.091588
C9	H29	1.092142
C10	H31	1.091494
C10	H32	1.090614
C10	H33	1.091641
C11	H34	1.088781
C11	H36	1.092798
C11	H35	1.091367
C12	C14	1.387775
C12	C15	1.385804
C13	H38	1.078460
C14	H39	1.082832
C14	C18	1.384475
C15	C19	1.386145
C15	H40	1.082530
C16	H41	1.078319
C17	C20	1.476966
C17	C18	1.396436
C17	C19	1.395284
C18	H42	1.082235
C19	H43	1.082328
C20	C21	1.396601
C20	C22	1.396460
C21	H44	1.082711
C21	C23	1.386734
C22	H45	1.082690
C22	C24	1.386870
C23	H46	1.082101
C23	C25	1.388368
C24	H47	1.082093
C24	C25	1.388359
C25	H48	1.081940

Solvation input


CPCM Dielectric	-0.03366355Eh
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	-1090.77476558	Eh
Nuclear Repulsion	2146.39335350	Eh
Electronic Energy	-3237.16811908	Eh
One Electron Energy	-5745.60096580	Eh
Two Electron Energy	2508.43284672	Eh
Potential Energy	-2176.79492991	Eh
Kinetic Energy	1086.02016433	Eh
Virial Ratio	2.00437800
Dispersion correction	-0.024828477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82199	-20.02964	-0.20766
y	6.92865	-6.40595	0.52270
z	-4.42965	5.02376	0.59411
μ [Debye]			2.07947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77476558	Eh
Final Single Point Energy	-1090.79959405
CPCM Dielectric	-0.03366355	Eh
Nuclear Repulsion	2146.3933535	Eh
Dispersion correction	-0.024828477	Eh

Report data

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