Bifenazate_CONF357_gas

Title:	Bifenazate_CONF357_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344977
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_CONF357_gas
O	2.029376	-2.675823	0.914153
O	2.183085	3.246993	-0.583034
O	2.447198	-1.789614	-1.124507
N	2.103284	0.685590	0.054805
N	2.125481	-0.489737	0.728507
C	-1.521464	1.418354	-0.209507
C	0.904898	1.352972	-0.129507
C	-0.324491	0.730172	0.004842
C	-2.813517	0.726750	-0.042203
C	0.942003	2.712889	-0.491038
C	-1.463807	2.754592	-0.572214
C	-0.237901	3.397062	-0.710856
C	2.154435	-4.019432	0.423299
C	-3.005765	-0.188867	0.992313
C	-3.878294	0.971973	-0.908921
C	3.615887	-4.419813	0.343018
C	1.365867	-4.892519	1.378409
C	-4.218358	-0.838670	1.154597
C	-5.094108	0.328118	-0.744252
C	-5.270185	-0.581260	0.288128
C	2.218882	-1.675157	0.045758
C	2.304301	4.605504	-0.912769
H	-0.360048	-0.324075	0.245699
H	-2.374069	3.320932	-0.717088
H	-0.226019	4.444414	-0.980374
H	1.709068	-4.073639	-0.573130
H	2.936426	1.242560	0.132620
H	-2.203081	-0.377758	1.694135
H	-3.744124	1.656179	-1.737261
H	4.164979	-3.792278	-0.357022
H	4.093822	-4.356260	1.321903
H	3.699345	-5.450434	-0.003396
H	1.400863	-5.929695	1.045644
H	0.319185	-4.591990	1.422001
H	1.777578	-4.852089	2.387817
H	1.820692	-0.506511	1.692625
H	-4.345397	-1.540654	1.968470
H	-5.903927	0.529187	-1.433444
H	-6.218436	-1.086524	0.414976
H	1.892851	4.826217	-1.902356
H	3.368273	4.831300	-0.921861
H	1.815988	5.253169	-0.177655

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	1.338415
O1	C13	1.435919
O2	C22	1.403200
O2	C10	1.354258
O3	C21	1.197810
N4	N5	1.354902
N4	H27	1.005185
N4	C7	1.384015
N5	C21	1.371164
N5	H36	1.011287
C6	C9	1.475028
C6	C11	1.385790
C6	C8	1.397242
C7	C10	1.407642
C7	C8	1.384676
C8	H23	1.081995
C9	C15	1.394663
C9	C14	1.394825
C10	C12	1.381516
C11	H24	1.081807
C11	C12	1.390983
C12	H25	1.081539
C13	C17	1.515373
C13	C16	1.517429
C13	H26	1.092777
C14	H28	1.082837
C14	C18	1.385266
C15	H29	1.082722
C15	C19	1.385593
C16	H30	1.088742
C16	H32	1.090480
C16	H31	1.091181
C17	H35	1.090892
C17	H33	1.089813
C17	H34	1.089845
C18	H37	1.082271
C18	C20	1.386856
C19	C20	1.387004
C19	H38	1.082230
C20	H39	1.081925
C22	H42	1.094674
C22	H41	1.087705
C22	H40	1.094206

Total SCF energy

	Value	Units
Total Energy	-995.11476391	Eh
Nuclear Repulsion	1729.75053605	Eh
Electronic Energy	-2724.86529996	Eh
One Electron Energy	-4788.61109591	Eh
Two Electron Energy	2063.74579594	Eh
Potential Energy	-1985.95780631	Eh
Kinetic Energy	990.84304240	Eh
Virial Ratio	2.00431120
Dispersion correction	-0.016975552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68359	-3.46904	0.21455
y	-10.19143	10.65086	0.45943
z	3.25094	-2.37315	0.87779
μ [Debye]			2.57666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11476391	Eh
Final Single Point Energy	-995.13173946
Nuclear Repulsion	1729.75053605	Eh
Dispersion correction	-0.016975552	Eh

Report data

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