Bifenazate_CONF75_gas

Title:	Bifenazate_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344964
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_CONF75_gas
O	2.145842	-2.454747	1.045652
O	2.266686	3.099935	-0.873242
O	2.397267	-1.213575	-0.829688
N	2.188362	1.023701	0.769631
N	2.261924	-0.258198	1.227806
C	-1.381858	1.233628	-0.239526
C	1.007825	1.423134	0.139085
C	-0.201581	0.790733	0.360815
C	-2.649619	0.519672	0.001305
C	1.044234	2.544884	-0.705606
C	-1.327597	2.342916	-1.068622
C	-0.121301	2.993618	-1.300079
C	2.093090	-3.679192	0.295217
C	-3.839023	1.218991	0.203198
C	-2.690816	-0.874355	0.029179
C	2.484353	-4.783341	1.255918
C	0.704666	-3.881048	-0.285525
C	-5.030674	0.547305	0.423751
C	-3.881009	-1.547372	0.252987
C	-5.057105	-0.839237	0.450908
C	2.272534	-1.315590	0.360786
C	2.401461	4.155864	-1.787304
H	-0.241014	-0.058004	1.031326
H	-2.219690	2.691359	-1.572014
H	-0.108577	3.846334	-1.965169
H	2.821034	-3.627231	-0.518392
H	3.033340	1.331605	0.314217
H	-3.824977	2.301702	0.211874
H	-1.783792	-1.437698	-0.153593
H	1.777995	-4.861642	2.083536
H	2.494073	-5.740223	0.734223
H	3.479397	-4.618777	1.668660
H	-0.049076	-3.908917	0.503545
H	0.660741	-4.829779	-0.821409
H	0.446859	-3.093344	-0.992047
H	2.115001	-0.404771	2.212535
H	-5.941029	1.110129	0.584551
H	-3.891318	-2.629596	0.262523
H	-5.987406	-1.363765	0.624572
H	2.097700	3.865471	-2.797903
H	3.455928	4.422149	-1.803981
H	1.825257	5.036692	-1.487003

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	C21	1.335204
O1	C13	1.437081
O2	C10	1.352986
O2	C22	1.403089
O3	C21	1.201330
N4	N5	1.363305
N4	H27	1.008065
N4	C7	1.396711
N5	H36	1.006360
N5	C21	1.367448
C6	C9	1.474771
C6	C11	1.385952
C6	C8	1.396288
C7	C10	1.404689
C7	C8	1.382663
C8	H23	1.082356
C9	C14	1.394450
C9	C15	1.394914
C10	C12	1.383196
C11	C12	1.390013
C11	H24	1.081964
C12	H25	1.081495
C13	C17	1.518462
C13	H26	1.092960
C13	C16	1.514985
C14	H28	1.082837
C14	C18	1.385582
C15	H29	1.083261
C15	C19	1.385497
C16	H32	1.089748
C16	H30	1.090882
C16	H31	1.089901
C17	H35	1.089089
C17	H34	1.090501
C17	H33	1.091575
C18	H37	1.082300
C18	C20	1.387060
C19	H38	1.082315
C19	C20	1.387022
C20	H39	1.082011
C22	H41	1.087698
C22	H42	1.094555
C22	H40	1.094490

Total SCF energy

	Value	Units
Total Energy	-995.11700565	Eh
Nuclear Repulsion	1769.46942399	Eh
Electronic Energy	-2764.58642964	Eh
One Electron Energy	-4868.15325361	Eh
Two Electron Energy	2103.56682397	Eh
Potential Energy	-1985.95886415	Eh
Kinetic Energy	990.84185850	Eh
Virial Ratio	2.00431466
Dispersion correction	-0.018443703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19919	0.06641	0.26560
y	-11.21888	11.19284	-0.02604
z	-1.52357	1.77630	0.25273
μ [Debye]			0.93424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11700565	Eh
Final Single Point Energy	-995.13544935
Nuclear Repulsion	1769.46942399	Eh
Dispersion correction	-0.018443703	Eh

Report data

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