Bifenazate_CONF48_gas

Title:	Bifenazate_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344969
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_CONF48_gas
O	2.157935	-1.479505	0.218103
O	2.385722	2.692491	-0.004459
O	1.768839	-2.980610	-1.427233
N	1.966419	0.532471	-1.461781
N	1.918874	-0.767384	-1.870034
C	-1.415262	1.035721	-0.002448
C	0.901675	1.048217	-0.725703
C	-0.361712	0.483886	-0.735348
C	-2.751524	0.411276	-0.032768
C	1.122116	2.207377	0.038684
C	-1.177077	2.175826	0.749341
C	0.084954	2.758383	0.768139
C	2.037036	-2.468677	1.253480
C	-3.506283	0.283946	1.133066
C	-3.293498	-0.066309	-1.225576
C	3.341509	-3.226488	1.410900
C	1.639924	-1.711657	2.504856
C	-4.763260	-0.298590	1.107331
C	-4.549100	-0.651889	-1.252531
C	-5.290116	-0.770308	-0.085930
C	1.934104	-1.853501	-1.036007
C	2.692645	3.831551	0.755438
H	-0.533633	-0.420787	-1.304387
H	-1.981494	2.639497	1.304695
H	0.237742	3.652623	1.356971
H	1.242446	-3.167766	0.980689
H	2.878494	0.828820	-1.152843
H	-3.092589	0.623681	2.074449
H	-2.735298	0.044267	-2.146933
H	4.161370	-2.548845	1.654419
H	3.254918	-3.950429	2.221830
H	3.595577	-3.773323	0.504306
H	0.715473	-1.154979	2.350825
H	2.416757	-1.007310	2.806052
H	1.483107	-2.409443	3.327377
H	1.731572	-0.943093	-2.843172
H	-5.328545	-0.393962	2.025293
H	-4.953543	-1.010046	-2.190272
H	-6.270511	-1.227409	-0.106309
H	2.107438	4.702654	0.444862
H	3.746025	4.044709	0.587490
H	2.535757	3.667812	1.826240

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	1.437040
O1	C21	1.327692
O2	C22	1.403247
O2	C10	1.354215
O3	C21	1.204469
N4	H27	1.007545
N4	N5	1.363288
N4	C7	1.393372
N5	H36	1.006456
N5	C21	1.369483
C6	C11	1.386275
C6	C8	1.397008
C6	C9	1.475279
C7	C8	1.383730
C7	C10	1.405892
C8	H23	1.082495
C9	C14	1.394648
C9	C15	1.394494
C10	C12	1.382540
C11	C12	1.390125
C11	H24	1.081894
C12	H25	1.081542
C13	H26	1.092938
C13	C16	1.516809
C13	C17	1.515493
C14	H28	1.082943
C14	C18	1.385641
C15	H29	1.082919
C15	C19	1.385701
C16	H31	1.090503
C16	H30	1.091180
C16	H32	1.088803
C17	H34	1.091006
C17	H35	1.089971
C17	H33	1.090058
C18	H37	1.082265
C18	C20	1.387071
C19	H38	1.082224
C19	C20	1.387114
C20	H39	1.081911
C22	H41	1.087774
C22	H40	1.094415
C22	H42	1.094551

Total SCF energy

	Value	Units
Total Energy	-995.11608396	Eh
Nuclear Repulsion	1793.92564846	Eh
Electronic Energy	-2789.04173242	Eh
One Electron Energy	-4916.88597893	Eh
Two Electron Energy	2127.84424651	Eh
Potential Energy	-1985.95437536	Eh
Kinetic Energy	990.83829139	Eh
Virial Ratio	2.00431735
Dispersion correction	-0.018998857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98646	-4.49982	0.48664
y	-2.02703	3.06475	1.03772
z	12.63044	-11.77450	0.85593
μ [Debye]			3.63603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11608396	Eh
Final Single Point Energy	-995.13508282
Nuclear Repulsion	1793.92564846	Eh
Dispersion correction	-0.018998857	Eh

Report data

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