Bifenazate_CONF96_gas

Title:	Bifenazate_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344959
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_CONF96_gas
O	2.166426	-2.758407	-0.020427
O	2.304278	3.088211	-0.741340
O	2.433649	-0.825465	1.126684
N	2.087513	0.507125	-1.262589
N	2.111232	-0.847949	-1.120779
C	-1.394513	1.286914	-0.219724
C	0.958741	1.189408	-0.802123
C	-0.267189	0.573631	-0.632847
C	-2.679661	0.591070	-0.019950
C	1.067553	2.568673	-0.558501
C	-1.269810	2.647594	0.013028
C	-0.045179	3.284085	-0.154700
C	2.219033	-3.545044	1.180789
C	-3.881481	1.168016	-0.429641
C	-2.724438	-0.662406	0.590697
C	0.862414	-3.552286	1.862523
C	2.665144	-4.930768	0.761655
C	-5.087802	0.514778	-0.233831
C	-3.929364	-1.318300	0.783948
C	-5.117538	-0.732410	0.372510
C	2.250885	-1.431542	0.105409
C	2.518814	4.436367	-0.416557
H	-0.361075	-0.483835	-0.842748
H	-2.118101	3.220159	0.364041
H	0.024569	4.343430	0.051923
H	2.960256	-3.110863	1.856409
H	2.963307	0.947481	-1.025294
H	-3.867517	2.128764	-0.928920
H	-1.806219	-1.116052	0.943355
H	0.095378	-3.965985	1.205788
H	0.900572	-4.168841	2.761195
H	0.563161	-2.550032	2.166710
H	3.640807	-4.905081	0.276808
H	1.952273	-5.388310	0.074413
H	2.745012	-5.574642	1.637364
H	1.978997	-1.404376	-1.948316
H	-6.007950	0.978457	-0.565087
H	-3.941309	-2.286594	1.267297
H	-6.059351	-1.243099	0.523948
H	3.572149	4.637623	-0.598469
H	2.298765	4.645691	0.634825
H	1.923736	5.110477	-1.040527

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	1.335492
O1	C13	1.436832
O2	C22	1.403223
O2	C10	1.353824
O3	C21	1.201555
N4	H27	1.008582
N4	C7	1.397020
N4	N5	1.362681
N5	C21	1.365145
N5	H36	1.005940
C6	C8	1.396532
C6	C11	1.386064
C6	C9	1.475030
C7	C10	1.404836
C7	C8	1.382295
C8	H23	1.082177
C9	C14	1.394663
C9	C15	1.395026
C10	C12	1.383128
C11	C12	1.390315
C11	H24	1.081960
C12	H25	1.081559
C13	C17	1.514899
C13	H26	1.092880
C13	C16	1.518298
C14	C18	1.385739
C14	H28	1.082826
C15	H29	1.083184
C15	C19	1.385420
C16	H31	1.090508
C16	H32	1.089309
C16	H30	1.091234
C17	H33	1.089796
C17	H35	1.089871
C17	H34	1.090794
C18	H37	1.082313
C18	C20	1.387087
C19	C20	1.387193
C19	H38	1.082295
C20	H39	1.082011
C22	H40	1.087709
C22	H41	1.094368
C22	H42	1.094477

Total SCF energy

	Value	Units
Total Energy	-995.11731905	Eh
Nuclear Repulsion	1762.21809121	Eh
Electronic Energy	-2757.33541027	Eh
One Electron Energy	-4853.69295978	Eh
Two Electron Energy	2096.35754952	Eh
Potential Energy	-1985.95644167	Eh
Kinetic Energy	990.83912261	Eh
Virial Ratio	2.00431775
Dispersion correction	-0.018127792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22075	-0.87972	0.34103
y	-9.69703	9.53104	-0.16598
z	6.02352	-6.28944	-0.26591
μ [Debye]			1.17739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11731905	Eh
Final Single Point Energy	-995.13544685
Nuclear Repulsion	1762.21809121	Eh
Dispersion correction	-0.018127792	Eh

Report data

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