Bifenazate_CONF345_gas

Title:	Bifenazate_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344979
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_CONF345_gas
O	2.031263	-2.827402	-0.206824
O	2.183793	3.276199	-0.470386
O	2.484656	-1.383094	1.473863
N	2.104722	0.637576	-0.373194
N	2.109419	-0.683708	-0.671471
C	-1.514200	1.421676	-0.173991
C	0.907706	1.332227	-0.329054
C	-0.320088	0.699067	-0.236293
C	-2.801463	0.712558	-0.045384
C	0.944831	2.738892	-0.369218
C	-1.457730	2.805280	-0.218370
C	-0.233593	3.458751	-0.317203
C	2.179586	-3.971634	0.647722
C	-2.927979	-0.383902	0.807559
C	-3.922888	1.120597	-0.766909
C	1.368944	-5.082225	0.010013
C	3.645713	-4.335557	0.794563
C	-4.135391	-1.051433	0.934328
C	-5.132009	0.455676	-0.638671
C	-5.243619	-0.634442	0.211648
C	2.229870	-1.616231	0.326384
C	2.305114	4.673566	-0.512322
H	-0.360025	-0.382310	-0.224497
H	-2.364511	3.390616	-0.143844
H	-0.220676	4.539985	-0.340480
H	1.765339	-3.735259	1.630999
H	2.925374	1.145313	-0.654723
H	-2.077335	-0.699237	1.399011
H	-3.840295	1.953751	-1.453733
H	1.422834	-5.980432	0.625009
H	0.318976	-4.806088	-0.085630
H	1.748763	-5.333763	-0.981251
H	3.746549	-5.227717	1.413522
H	4.211296	-3.537525	1.272845
H	4.094586	-4.551209	-0.176400
H	1.775244	-0.982677	-1.577927
H	-4.213386	-1.894307	1.608709
H	-5.988323	0.784760	-1.212953
H	-6.187213	-1.154498	0.310958
H	3.367851	4.893257	-0.585240
H	1.912667	5.147132	0.392688
H	1.798340	5.104856	-1.381512

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	1.435798
O1	C21	1.338167
O2	C22	1.403250
O2	C10	1.354238
O3	C21	1.198323
N4	N5	1.354541
N4	H27	1.005249
N4	C7	1.384679
N5	H36	1.011295
N5	C21	1.371066
C6	C9	1.475274
C6	C11	1.385467
C6	C8	1.397122
C7	C10	1.407728
C7	C8	1.384548
C8	H23	1.082179
C9	C15	1.394521
C9	C14	1.394899
C10	C12	1.381878
C11	C12	1.391152
C11	H24	1.081861
C12	H25	1.081562
C13	C16	1.515660
C13	H26	1.092844
C13	C17	1.517739
C14	H28	1.082981
C14	C18	1.385464
C15	H29	1.082910
C15	C19	1.385835
C16	H32	1.090935
C16	H30	1.089908
C16	H31	1.089877
C17	H33	1.090517
C17	H34	1.088803
C17	H35	1.091220
C18	H37	1.082271
C18	C20	1.387198
C19	C20	1.387032
C19	H38	1.082298
C20	H39	1.081984
C22	H40	1.087654
C22	H41	1.094222
C22	H42	1.094679

Total SCF energy

	Value	Units
Total Energy	-995.11501225	Eh
Nuclear Repulsion	1730.91366496	Eh
Electronic Energy	-2726.02867721	Eh
One Electron Energy	-4790.96257941	Eh
Two Electron Energy	2064.93390220	Eh
Potential Energy	-1985.95050957	Eh
Kinetic Energy	990.83549733	Eh
Virial Ratio	2.00431910
Dispersion correction	-0.017025067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68100	-3.48327	0.19773
y	-10.71006	10.87129	0.16123
z	-0.11356	-0.86622	-0.97978
μ [Debye]			2.57345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11501225	Eh
Final Single Point Energy	-995.13203731
Nuclear Repulsion	1730.91366496	Eh
Dispersion correction	-0.017025067	Eh

Report data

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