bispyribac-Na_CONF7_gas

Title:	bispyribac-Na_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430731
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18N4O8
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
bispyribac-Na_CONF7_gas
O	1.896826	2.030463	0.587854
O	-2.172096	1.213647	-1.838385
O	-1.981727	1.724433	0.887739
O	3.556060	-2.153416	-0.116126
O	-1.595650	-2.898366	0.058498
O	4.067122	-0.004073	3.978288
O	-5.814475	-1.319422	-1.078038
O	-0.218823	0.589130	1.636181
N	2.711491	-0.057966	0.200277
N	-1.831061	-0.840267	-0.904256
N	2.984682	1.044310	2.267301
N	-3.974083	-0.030551	-1.468589
C	-0.139977	1.550090	-0.546549
C	1.202618	1.922366	-0.586293
C	-0.842797	1.512547	-1.754309
C	1.825972	2.273967	-1.769411
C	-0.222907	1.842267	-2.946775
C	1.104768	2.235476	-2.948208
C	-0.757026	1.215431	0.764866
C	2.551238	0.945140	1.032837
C	-2.666920	0.056814	-1.373547
C	3.357304	-1.110944	0.680100
C	-2.376676	-1.959876	-0.442369
C	3.615140	-0.020911	2.734783
C	-4.502761	-1.157219	-1.014910
C	3.835282	-1.168627	1.979132
C	-3.745479	-2.185894	-0.467358
C	3.224112	-2.014411	-1.488039
C	-0.189736	-2.684635	0.055794
C	3.827080	1.155930	4.759264
C	-6.592806	-0.272940	-1.636556
H	2.863651	2.576564	-1.755751
H	-0.793391	1.801732	-3.864525
H	1.581777	2.505632	-3.880493
H	4.355545	-2.029064	2.370771
H	-4.188927	-3.095996	-0.093829
H	-2.333682	1.456176	1.747251
H	2.175493	-1.759371	-1.638106
H	3.830238	-1.246185	-1.971066
H	3.436751	-2.979196	-1.941653
H	0.194684	-2.614959	-0.962261
H	0.090963	-1.782774	0.597245
H	0.239948	-3.554783	0.544652
H	2.761322	1.361454	4.861090
H	4.253876	0.944428	5.736489
H	4.308004	2.037517	4.334246
H	-6.488294	0.655242	-1.074257
H	-6.323621	-0.077194	-2.674817
H	-7.623096	-0.615783	-1.586154

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	C20	1.343202
O1	C14	1.368295
O2	C15	1.365081
O2	C21	1.341338
O3	C19	1.331943
O3	H37	0.966745
O4	C28	1.418329
O4	C22	1.326736
O5	C29	1.422070
O5	C23	1.319709
O6	C24	1.323207
O6	C30	1.418855
O7	C25	1.323211
O7	C31	1.418755
O8	C19	1.200460
N9	C22	1.325167
N9	C20	1.313415
N10	C23	1.328367
N10	C21	1.312878
N11	C20	1.312101
N11	C24	1.323145
N12	C21	1.313522
N12	C25	1.324653
C13	C19	1.487466
C13	C15	1.397873
C13	C14	1.393819
C14	C16	1.382737
C15	C17	1.383819
C16	H32	1.080985
C16	C18	1.382454
C17	H33	1.081370
C17	C18	1.384679
C18	H34	1.081516
C22	C26	1.385379
C23	C27	1.387563
C24	C26	1.391662
C25	C27	1.389770
C26	H35	1.079077
C27	H36	1.079099
C28	H40	1.087102
C28	H38	1.089572
C28	H39	1.091272
C29	H41	1.090445
C29	H42	1.088721
C29	H43	1.086632
C30	H45	1.087132
C30	H46	1.090470
C30	H44	1.090160
C31	H48	1.090304
C31	H49	1.087005
C31	H47	1.090241

Total SCF energy

	Value	Units
Total Energy	-1555.82744679	Eh
Nuclear Repulsion	3249.44815909	Eh
Electronic Energy	-4805.27560588	Eh
One Electron Energy	-8588.92453089	Eh
Two Electron Energy	3783.64892501	Eh
Potential Energy	-3105.63019005	Eh
Kinetic Energy	1549.80274326	Eh
Virial Ratio	2.00388740
Dispersion correction	-0.027262704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37068	-2.42703	-0.05635
y	-6.33628	6.29957	-0.03671
z	-1.35980	0.74471	-0.61509
μ [Debye]			1.57276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82744679	Eh
Final Single Point Energy	-1555.8547095
Nuclear Repulsion	3249.44815909	Eh
Dispersion correction	-0.027262704	Eh

Report data

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