Bifenazate_CONF47_gas

Title:	Bifenazate_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344970
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_CONF47_gas
O	2.130052	-1.445788	0.066195
O	2.469519	2.529504	-0.146935
O	1.665754	-2.863554	1.765275
N	1.874447	0.647367	1.614191
N	1.804611	-0.628118	2.098998
C	-1.386554	1.005082	-0.134204
C	0.877102	1.077828	0.737771
C	-0.405126	0.558369	0.753471
C	-2.742529	0.424887	-0.099253
C	1.191738	2.083986	-0.190759
C	-1.056152	1.997126	-1.045236
C	0.225225	2.534057	-1.071801
C	1.991211	-2.461835	-0.938993
C	-3.425674	0.134047	-1.279840
C	-3.374732	0.149552	1.112827
C	1.584889	-1.737137	-2.207056
C	3.289330	-3.231679	-1.086121
C	-4.698169	-0.413545	-1.250226
C	-4.645999	-0.400700	1.144209
C	-5.314243	-0.684739	-0.037541
C	1.852918	-1.757824	1.326571
C	2.888714	3.461828	-1.108077
H	-0.644128	-0.237505	1.447448
H	-1.803949	2.382332	-1.725678
H	0.450938	3.310644	-1.790012
H	1.195497	-3.148272	-0.638801
H	2.806397	0.916573	1.339684
H	-2.943912	0.315022	-2.232656
H	-2.874347	0.391415	2.042226
H	2.361668	-1.044416	-2.534666
H	1.416908	-2.456237	-3.008879
H	0.664470	-1.171624	-2.058896
H	4.110629	-2.566913	-1.358473
H	3.190920	-3.980486	-1.872705
H	3.549012	-3.750389	-0.164567
H	1.576699	-0.744255	3.072000
H	-5.206314	-0.639011	-2.178802
H	-5.119659	-0.600390	2.096539
H	-6.306645	-1.114884	-0.013515
H	3.943776	3.650046	-0.922286
H	2.347454	4.409385	-1.026491
H	2.775609	3.080553	-2.127879

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	1.435977
O1	C21	1.327674
O2	C22	1.403120
O2	C10	1.353932
O3	C21	1.204214
N4	H27	1.008145
N4	N5	1.366300
N4	C7	1.395746
N5	H36	1.006064
N5	C21	1.369384
C6	C8	1.396682
C6	C9	1.475302
C6	C11	1.386830
C7	C8	1.383544
C7	C10	1.404819
C8	H23	1.082655
C9	C14	1.394654
C9	C15	1.394499
C10	C12	1.383093
C11	C12	1.389578
C11	H24	1.081936
C12	H25	1.081601
C13	H26	1.092919
C13	C16	1.516004
C13	C17	1.516384
C14	H28	1.082915
C14	C18	1.385633
C15	C19	1.385598
C15	H29	1.082897
C16	H30	1.091135
C16	H31	1.090065
C16	H32	1.090380
C17	H34	1.090464
C17	H33	1.091156
C17	H35	1.088925
C18	H37	1.082266
C18	C20	1.386975
C19	H38	1.082203
C19	C20	1.386997
C20	H39	1.081880
C22	H40	1.087704
C22	H41	1.094296
C22	H42	1.094605

Total SCF energy

	Value	Units
Total Energy	-995.11530458	Eh
Nuclear Repulsion	1805.31795088	Eh
Electronic Energy	-2800.43325547	Eh
One Electron Energy	-4939.64437025	Eh
Two Electron Energy	2139.21111478	Eh
Potential Energy	-1985.95937109	Eh
Kinetic Energy	990.84406651	Eh
Virial Ratio	2.00431071
Dispersion correction	-0.019627783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30299	-4.79011	0.51287
y	-2.94410	3.88150	0.93740
z	-12.80722	11.84118	-0.96604
μ [Debye]			3.66141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11530458	Eh
Final Single Point Energy	-995.13493237
Nuclear Repulsion	1805.31795088	Eh
Dispersion correction	-0.019627783	Eh

Report data

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