Bifenazate_CONF298_gas

Title:	Bifenazate_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344995
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_CONF298_gas
O	2.380589	-1.956549	0.471038
O	2.211563	2.933741	-0.072608
O	1.815861	-3.037154	-1.428901
N	1.977623	0.374234	-0.672059
N	1.889443	-0.788501	-1.367228
C	-1.579910	1.251279	-0.085875
C	0.823335	1.090213	-0.391210
C	-0.436055	0.513820	-0.402852
C	-2.910729	0.614745	-0.113676
C	0.946817	2.449811	-0.049607
C	-1.437312	2.588895	0.248852
C	-0.180674	3.184227	0.264667
C	2.572497	-3.191293	1.180447
C	-3.859287	0.900598	0.868113
C	-3.257191	-0.282706	-1.123529
C	3.935607	-3.778527	0.862211
C	2.415364	-2.858145	2.650254
C	-5.114794	0.315412	0.837268
C	-4.510969	-0.871846	-1.153726
C	-5.446681	-0.573829	-0.174166
C	2.013516	-2.028145	-0.799636
C	2.417166	4.284858	0.245969
H	-0.534090	-0.539301	-0.632677
H	-2.308610	3.191265	0.468669
H	-0.104107	4.233512	0.515476
H	1.794840	-3.898223	0.880174
H	2.807607	0.913072	-0.854079
H	-3.601594	1.571400	1.678102
H	-2.544789	-0.504104	-1.908403
H	4.732568	-3.082872	1.129485
H	4.086556	-4.694610	1.434345
H	4.027817	-4.030134	-0.192966
H	1.431714	-2.439276	2.860505
H	3.169043	-2.140847	2.977439
H	2.530545	-3.762195	3.248240
H	1.531869	-0.775899	-2.313100
H	-5.833354	0.547513	1.612583
H	-4.760354	-1.560528	-1.950394
H	-6.426222	-1.032735	-0.197799
H	2.092185	4.520339	1.263939
H	1.902990	4.955283	-0.449857
H	3.487546	4.463851	0.173618

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	1.324568
O1	C13	1.436900
O2	C22	1.403311
O2	C10	1.354363
O3	C21	1.205463
N4	H27	1.006157
N4	N5	1.357567
N4	C7	1.387041
N5	H36	1.011282
N5	C21	1.369041
C6	C11	1.386215
C6	C9	1.475475
C6	C8	1.397399
C7	C10	1.407284
C7	C8	1.385073
C8	H23	1.082356
C9	C14	1.394770
C9	C15	1.394725
C10	C12	1.381800
C11	C12	1.390615
C11	H24	1.081818
C12	H25	1.081558
C13	C17	1.515259
C13	C16	1.517955
C13	H26	1.093007
C14	H28	1.082803
C14	C18	1.385529
C15	H29	1.082849
C15	C19	1.385625
C16	H30	1.091109
C16	H32	1.088672
C16	H31	1.090565
C17	H34	1.090687
C17	H35	1.090028
C17	H33	1.089598
C18	H37	1.082272
C18	C20	1.387046
C19	H38	1.082199
C19	C20	1.387050
C20	H39	1.081968
C22	H42	1.087652
C22	H40	1.094224
C22	H41	1.094541

Total SCF energy

	Value	Units
Total Energy	-995.11489386	Eh
Nuclear Repulsion	1743.25430464	Eh
Electronic Energy	-2738.36919850	Eh
One Electron Energy	-4815.57375807	Eh
Two Electron Energy	2077.20455958	Eh
Potential Energy	-1985.95461828	Eh
Kinetic Energy	990.83972442	Eh
Virial Ratio	2.00431469
Dispersion correction	-0.017238577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.08750	-6.57143	0.51607
y	-3.87698	5.08824	1.21126
z	9.16684	-8.68376	0.48308
μ [Debye]			3.56473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11489386	Eh
Final Single Point Energy	-995.13213243
Nuclear Repulsion	1743.25430464	Eh
Dispersion correction	-0.017238577	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License