Bifenazate_CONF78_gas

Title:	Bifenazate_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344962
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_CONF78_gas
O	2.160474	-2.461595	1.047793
O	2.262190	3.098922	-0.870037
O	2.397102	-1.222529	-0.830994
N	2.179055	1.017353	0.764468
N	2.249024	-0.263882	1.224018
C	-1.390901	1.239350	-0.243425
C	0.999239	1.420939	0.135361
C	-0.211521	0.790314	0.354328
C	-2.660555	0.527747	-0.005573
C	1.038315	2.546450	-0.704332
C	-1.334209	2.352662	-1.066993
C	-0.126294	3.001226	-1.296028
C	2.127101	-3.689561	0.302180
C	-3.848063	1.229420	0.199572
C	-2.705504	-0.866310	0.016049
C	2.529239	-4.783983	1.269508
C	0.744289	-3.913738	-0.283699
C	-5.041513	0.560013	0.417299
C	-3.897471	-1.537070	0.237255
C	-5.071642	-0.826614	0.438519
C	2.273522	-1.322944	0.359815
C	2.398886	4.160102	-1.777698
H	-0.252455	-0.061472	1.020830
H	-2.225647	2.706091	-1.568134
H	-0.111695	3.857240	-1.956851
H	2.857755	-3.631212	-0.508632
H	3.024614	1.323081	0.308479
H	-3.831184	2.312083	0.212897
H	-1.800053	-1.431315	-0.169492
H	1.820546	-4.867703	2.094631
H	2.553655	-5.743073	0.752327
H	3.520345	-4.604399	1.685528
H	0.477350	-3.131577	-0.992971
H	-0.012298	-3.951550	0.502200
H	0.717381	-4.864184	-0.817711
H	2.113504	-0.408956	2.210552
H	-5.950336	1.124647	0.580637
H	-3.910686	-2.619327	0.242081
H	-6.003297	-1.349414	0.610192
H	1.824754	5.040488	-1.471784
H	2.094013	3.876637	-2.790028
H	3.453963	4.424129	-1.793268

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	1.335148
O1	C13	1.436994
O2	C10	1.352979
O2	C22	1.403081
O3	C21	1.201408
N4	N5	1.362955
N4	H27	1.008150
N4	C7	1.396647
N5	H36	1.006311
N5	C21	1.367135
C6	C9	1.474779
C6	C11	1.385980
C6	C8	1.396381
C7	C10	1.404773
C7	C8	1.382597
C8	H23	1.082331
C9	C14	1.394491
C9	C15	1.394949
C10	C12	1.383199
C11	C12	1.390018
C11	H24	1.081996
C12	H25	1.081508
C13	C17	1.518446
C13	H26	1.093012
C13	C16	1.514991
C14	H28	1.082877
C14	C18	1.385581
C15	H29	1.083281
C15	C19	1.385509
C16	H32	1.089777
C16	H30	1.090909
C16	H31	1.089920
C17	H33	1.089082
C17	H35	1.090523
C17	H34	1.091554
C18	H37	1.082335
C18	C20	1.387117
C19	H38	1.082348
C19	C20	1.387059
C20	H39	1.082022
C22	H42	1.087722
C22	H40	1.094665
C22	H41	1.094583

Total SCF energy

	Value	Units
Total Energy	-995.11707328	Eh
Nuclear Repulsion	1767.54849915	Eh
Electronic Energy	-2762.66557243	Eh
One Electron Energy	-4864.31949850	Eh
Two Electron Energy	2101.65392608	Eh
Potential Energy	-1985.95711810	Eh
Kinetic Energy	990.84004483	Eh
Virial Ratio	2.00431657
Dispersion correction	-0.018353095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38703	-0.10325	0.28378
y	-11.24746	11.22227	-0.02519
z	-1.46640	1.72941	0.26301
μ [Debye]			0.98555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11707328	Eh
Final Single Point Energy	-995.13542637
Nuclear Repulsion	1767.54849915	Eh
Dispersion correction	-0.018353095	Eh

Report data

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