bitertanol_RS_CONF15_gas

Title:	bitertanol_RS_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210502
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_CONF15_gas
O	3.050268	2.425005	0.376496
O	1.084811	0.703273	0.883318
N	2.180598	-1.128289	-0.031019
N	2.099922	-1.833335	-1.164387
N	2.420235	-3.196770	0.584867
C	4.598763	0.832914	-0.483200
C	3.345016	1.054931	0.393744
C	2.066288	0.310289	-0.037699
C	5.166987	-0.580281	-0.311244
C	4.305427	1.087334	-1.963504
C	5.675323	1.817018	-0.004102
C	-0.237923	0.529411	0.600945
C	2.368226	-1.959805	1.005280
C	-0.730517	-0.095047	-0.537018
C	-1.121926	1.029749	1.550866
C	2.253364	-3.066600	-0.747704
C	-3.005715	0.290951	0.224231
C	-2.103112	-0.203418	-0.710618
C	-2.484252	0.910618	1.360405
C	-4.461128	0.156730	0.027452
C	-5.037402	0.376284	-1.223232
C	-5.294979	-0.197143	1.087639
C	-6.404203	0.244365	-1.408899
C	-6.662273	-0.326224	0.903984
C	-7.222750	-0.106764	-0.345621
H	3.598049	0.717121	1.414775
H	1.799806	0.593522	-1.060264
H	6.152893	-0.629614	-0.776249
H	5.298782	-0.842751	0.740801
H	4.564413	-1.351778	-0.785976
H	5.232195	1.038181	-2.537739
H	3.871245	2.073887	-2.127596
H	3.634249	0.336996	-2.385770
H	5.395175	2.855249	-0.167823
H	6.605046	1.631473	-0.544157
H	5.886954	1.689958	1.060432
H	2.302943	2.587980	0.958176
H	2.449408	-1.628896	2.028729
H	-0.080515	-0.529564	-1.283730
H	-0.733914	1.521046	2.433882
H	2.237808	-3.902816	-1.428643
H	-2.471904	-0.718636	-1.588474
H	-3.155530	1.329906	2.099108
H	-4.411835	0.677287	-2.054419
H	-4.865632	-0.400166	2.060898
H	-6.832201	0.425140	-2.386225
H	-7.290714	-0.609577	1.738133
H	-8.290080	-0.209308	-0.489993

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	1.401527
O1	H37	0.960941
O2	C8	1.402143
O2	C12	1.363667
N3	C8	1.443128
N3	C13	1.341842
N3	N4	1.337207
N4	C16	1.310768
N5	C16	1.349272
N5	C13	1.307492
C6	C7	1.546028
C6	C11	1.535245
C6	C9	1.532830
C6	C10	1.530384
C7	C8	1.541357
C7	H26	1.104828
C8	H27	1.094017
C9	H29	1.092272
C9	H28	1.091180
C9	H30	1.087968
C10	H33	1.091694
C10	H31	1.091357
C10	H32	1.090288
C11	H36	1.092778
C11	H35	1.091087
C11	H34	1.087755
C12	C15	1.390737
C12	C14	1.388365
C13	H38	1.078675
C14	C18	1.387767
C14	H39	1.081151
C15	C19	1.380724
C15	H40	1.082425
C16	H41	1.078507
C17	C20	1.474776
C17	C19	1.395279
C17	C18	1.390336
C18	H42	1.082630
C19	H43	1.082635
C20	C22	1.394464
C20	C21	1.394456
C21	C23	1.385648
C21	H44	1.082963
C22	C24	1.385599
C22	H45	1.082954
C23	C25	1.387037
C23	H46	1.082140
C24	C25	1.387015
C24	H47	1.082142
C25	H48	1.081920

Total SCF energy

	Value	Units
Total Energy	-1090.75843248	Eh
Nuclear Repulsion	2135.41094057	Eh
Electronic Energy	-3226.16937305	Eh
One Electron Energy	-5722.79041279	Eh
Two Electron Energy	2496.62103974	Eh
Potential Energy	-2176.76883189	Eh
Kinetic Energy	1086.01039940	Eh
Virial Ratio	2.00437200
Dispersion correction	-0.024496654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.63408	-19.90134	-0.26726
y	6.52580	-6.00641	0.51939
z	-4.69209	4.93894	0.24685
μ [Debye]			1.61185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75843248	Eh
Final Single Point Energy	-1090.78292914
Nuclear Repulsion	2135.41094057	Eh
Dispersion correction	-0.024496654	Eh

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