Bifenazate_CONF104_gas

Title:	Bifenazate_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345033
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_CONF104_gas
O	2.284129	-2.529057	1.071190
O	2.227271	3.061153	-0.864683
O	2.421121	-1.324161	-0.840707
N	2.091628	0.941032	0.704655
N	2.118483	-0.333848	1.182320
C	-1.475102	1.288818	-0.281657
C	0.920035	1.386717	0.090147
C	-0.306782	0.782341	0.292441
C	-2.765975	0.610007	-0.061321
C	0.987821	2.538720	-0.712218
C	-1.390332	2.428380	-1.066232
C	-0.164843	3.048059	-1.281888
C	2.413068	-3.775399	0.368011
C	-2.857283	-0.781515	-0.097174
C	-3.928224	1.341961	0.181661
C	2.909902	-4.783071	1.384742
C	1.085085	-4.179384	-0.245880
C	-4.070143	-1.420538	0.103738
C	-5.142480	0.704485	0.379472
C	-5.218961	-0.680182	0.342250
C	2.286179	-1.404331	0.350884
C	2.386045	4.167663	-1.712866
H	-0.365719	-0.090899	0.928834
H	-2.274346	2.825985	-1.547200
H	-0.128321	3.926276	-1.912127
H	3.156359	-3.658677	-0.424984
H	2.941953	1.216820	0.237339
H	-1.971963	-1.367854	-0.311733
H	-3.874299	2.422093	0.239972
H	3.058543	-5.750096	0.904434
H	3.861217	-4.476391	1.818827
H	2.191280	-4.919162	2.194073
H	1.188229	-5.139521	-0.752794
H	0.748042	-3.453299	-0.984154
H	0.315561	-4.287097	0.520137
H	2.101778	-0.454827	2.181296
H	-4.120095	-2.501153	0.063284
H	-6.031014	1.291842	0.572963
H	-6.166760	-1.178458	0.497671
H	1.834284	5.043086	-1.355444
H	2.070616	3.949048	-2.738031
H	3.447110	4.406738	-1.719270

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	1.335610
O1	C13	1.436821
O2	C10	1.353668
O2	C22	1.403206
O3	C21	1.201884
N4	N5	1.361692
N4	H27	1.008710
N4	C7	1.396025
N5	H36	1.006413
N5	C21	1.365775
C6	C11	1.386126
C6	C8	1.396810
C6	C9	1.475020
C7	C10	1.405523
C7	C8	1.382488
C8	H23	1.082136
C9	C14	1.394975
C9	C15	1.394855
C10	C12	1.382962
C11	C12	1.390084
C11	H24	1.082082
C12	H25	1.081573
C13	H26	1.093136
C13	C17	1.517763
C13	C16	1.515252
C14	C18	1.385549
C14	H28	1.083338
C15	C19	1.385613
C15	H29	1.083048
C16	H30	1.089921
C16	H31	1.089717
C16	H32	1.090851
C17	H33	1.090625
C17	H34	1.088966
C17	H35	1.091124
C18	C20	1.387371
C18	H37	1.082525
C19	H38	1.082552
C19	C20	1.387277
C20	H39	1.082016
C22	H42	1.087684
C22	H40	1.094786
C22	H41	1.094647

Total SCF energy

	Value	Units
Total Energy	-995.11753684	Eh
Nuclear Repulsion	1751.20027664	Eh
Electronic Energy	-2746.31781348	Eh
One Electron Energy	-4831.67772336	Eh
Two Electron Energy	2085.35990988	Eh
Potential Energy	-1985.94698629	Eh
Kinetic Energy	990.82944945	Eh
Virial Ratio	2.00432778
Dispersion correction	-0.017667099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00182	-1.56670	0.43512
y	-11.37640	11.35824	-0.01817
z	-0.92843	1.26929	0.34086
μ [Debye]			1.40571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11753684	Eh
Final Single Point Energy	-995.13520394
Nuclear Repulsion	1751.20027664	Eh
Dispersion correction	-0.017667099	Eh

Report data

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