Bifenazate_CONF117_gas

Title:	Bifenazate_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345030
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF117_gas
O	2.021950	-2.777773	0.068111
O	2.247599	3.074305	-0.693880
O	2.311816	-0.849240	1.217823
N	2.025994	0.485221	-1.181045
N	2.033163	-0.869163	-1.036245
C	-1.480744	1.309245	-0.263684
C	0.890117	1.183368	-0.766535
C	-0.346525	0.580751	-0.629069
C	-2.778496	0.628297	-0.097609
C	1.002014	2.565925	-0.541424
C	-1.351766	2.671886	-0.045857
C	-0.117012	3.295801	-0.183996
C	2.095941	-3.573834	1.262357
C	-3.961439	1.215792	-0.545517
C	-2.855198	-0.620422	0.519395
C	1.356438	-4.861243	0.957896
C	3.542669	-3.813357	1.653172
C	-5.180411	0.578048	-0.379712
C	-4.072720	-1.261440	0.681743
C	-5.241876	-0.664705	0.233322
C	2.137804	-1.453613	0.194042
C	2.455342	4.432419	-0.408905
H	-0.442825	-0.478595	-0.827855
H	-2.205582	3.256710	0.269676
H	-0.045471	4.357664	0.008590
H	1.588265	-3.042576	2.071490
H	2.900213	0.919194	-0.927903
H	-3.922343	2.172931	-1.050349
H	-1.952808	-1.081388	0.901609
H	1.344944	-5.499857	1.840955
H	0.322459	-4.668856	0.671808
H	1.837428	-5.415655	0.150906
H	3.587373	-4.438612	2.545547
H	4.054468	-2.879658	1.880785
H	4.084313	-4.326918	0.857351
H	1.894695	-1.425305	-1.863112
H	-6.085167	1.050289	-0.740007
H	-4.109528	-2.226377	1.170597
H	-6.193452	-1.163535	0.361490
H	2.201405	4.679167	0.626793
H	1.882552	5.085378	-1.075019
H	3.514681	4.625641	-0.562469

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	C13	1.437154
O1	C21	1.335171
O2	C22	1.403154
O2	C10	1.353948
O3	C21	1.201530
N4	N5	1.362121
N4	H27	1.008302
N4	C7	1.396225
N5	H36	1.006070
N5	C21	1.366066
C6	C9	1.474934
C6	C11	1.385956
C6	C8	1.396661
C7	C10	1.405226
C7	C8	1.382508
C8	H23	1.082129
C9	C14	1.394678
C9	C15	1.394947
C10	C12	1.383001
C11	C12	1.390313
C11	H24	1.081934
C12	H25	1.081555
C13	H26	1.093008
C13	C17	1.517607
C13	C16	1.515580
C14	H28	1.082820
C14	C18	1.385677
C15	H29	1.082998
C15	C19	1.385504
C16	H30	1.089841
C16	H32	1.090851
C16	H31	1.089941
C17	H33	1.090539
C17	H34	1.088825
C17	H35	1.091079
C18	C20	1.387092
C18	H37	1.082316
C19	H38	1.082329
C19	C20	1.387119
C20	H39	1.082014
C22	H42	1.087711
C22	H40	1.094550
C22	H41	1.094601

Total SCF energy

	Value	Units
Total Energy	-995.11730990	Eh
Nuclear Repulsion	1750.54859332	Eh
Electronic Energy	-2745.66590322	Eh
One Electron Energy	-4830.36406345	Eh
Two Electron Energy	2084.69816023	Eh
Potential Energy	-1985.95293268	Eh
Kinetic Energy	990.83562278	Eh
Virial Ratio	2.00432129
Dispersion correction	-0.017542840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14866	-3.76949	0.37917
y	-9.97265	9.80012	-0.17253
z	5.63723	-5.91932	-0.28209
μ [Debye]			1.27878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1173099	Eh
Final Single Point Energy	-995.13485274
Nuclear Repulsion	1750.54859332	Eh
Dispersion correction	-0.017542840	Eh

Report data

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