Bifenazate_CONF77_gas

Title:	Bifenazate_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344963
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_CONF77_gas
O	2.106589	-2.465608	1.038119
O	2.287578	3.094982	-0.884080
O	2.375448	-1.240098	-0.845224
N	2.211853	1.008692	0.745901
N	2.280255	-0.271711	1.208896
C	-1.365215	1.243428	-0.232236
C	1.028622	1.417599	0.127503
C	-0.182176	0.789245	0.353816
C	-2.633743	0.532176	0.012276
C	1.063271	2.545681	-0.709032
C	-1.312992	2.360155	-1.051264
C	-0.105129	3.006079	-1.288485
C	2.020102	-3.691624	0.293302
C	-2.680863	-0.861901	0.019664
C	-3.817479	1.233805	0.237657
C	2.397130	-4.800903	1.254079
C	0.621874	-3.864804	-0.273187
C	-3.871651	-1.532932	0.246216
C	-5.009799	0.564104	0.460787
C	-5.042264	-0.822542	0.467227
C	2.258723	-1.333282	0.346690
C	2.418150	4.161811	-1.786214
H	-0.221081	-0.064948	1.017424
H	-2.208078	2.717909	-1.542697
H	-0.093884	3.864538	-1.946191
H	2.740879	-3.658474	-0.527591
H	3.055764	1.310632	0.285106
H	-1.778210	-1.426163	-0.181054
H	-3.797966	2.316181	0.262000
H	1.697548	-4.861504	2.088872
H	2.381567	-5.759547	0.735830
H	3.399450	-4.656118	1.656486
H	0.375568	-3.074085	-0.980571
H	-0.124344	-3.871948	0.523472
H	0.550680	-4.814367	-0.804641
H	2.126860	-0.412390	2.193612
H	-3.887044	-2.615133	0.239102
H	-5.915771	1.128302	0.640396
H	-5.973052	-1.345505	0.642953
H	3.473690	4.423226	-1.810424
H	1.849380	5.041406	-1.468822
H	2.102700	3.885850	-2.797227

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	1.335433
O1	C13	1.437132
O2	C10	1.353256
O2	C22	1.403217
O3	C21	1.201236
N4	N5	1.363259
N4	H27	1.007812
N4	C7	1.396301
N5	H36	1.006472
N5	C21	1.367770
C6	C9	1.474730
C6	C11	1.385862
C6	C8	1.396181
C7	C10	1.404835
C7	C8	1.382779
C8	H23	1.082375
C9	C15	1.394385
C9	C14	1.394893
C10	C12	1.383073
C11	C12	1.390117
C11	H24	1.081977
C12	H25	1.081506
C13	C17	1.518533
C13	H26	1.092924
C13	C16	1.515171
C14	C18	1.385491
C14	H28	1.083264
C15	H29	1.082826
C15	C19	1.385609
C16	H32	1.089743
C16	H30	1.090856
C16	H31	1.089873
C17	H33	1.089172
C17	H35	1.090496
C17	H34	1.091585
C18	C20	1.387024
C18	H37	1.082334
C19	H38	1.082296
C19	C20	1.387041
C20	H39	1.082006
C22	H40	1.087699
C22	H41	1.094497
C22	H42	1.094445

Total SCF energy

	Value	Units
Total Energy	-995.11695250	Eh
Nuclear Repulsion	1770.99161004	Eh
Electronic Energy	-2766.10856254	Eh
One Electron Energy	-4871.18665184	Eh
Two Electron Energy	2105.07808930	Eh
Potential Energy	-1985.95827057	Eh
Kinetic Energy	990.84131807	Eh
Virial Ratio	2.00431516
Dispersion correction	-0.018535746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12181	0.37259	0.25079
y	-11.13990	11.12348	-0.01641
z	-1.42962	1.68707	0.25745
μ [Debye]			0.91449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1169525	Eh
Final Single Point Energy	-995.13548825
Nuclear Repulsion	1770.99161004	Eh
Dispersion correction	-0.018535746	Eh

Report data

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