bispyribac-Na_CONF13_gas

Title:	bispyribac-Na_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430742
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_CONF13_gas
O	2.150264	0.936290	-1.464000
O	-2.573728	1.522781	-0.887926
O	0.424932	-1.136280	-1.093641
O	5.365836	-2.093169	-0.565429
O	-5.919364	-1.395714	-0.138094
O	3.177263	0.106835	2.897954
O	-1.891839	-1.817412	2.143960
O	-1.261325	-0.544573	-2.423690
N	3.746382	-0.557115	-1.033340
N	-4.234248	0.091947	-0.518720
N	2.632405	0.548606	0.727693
N	-2.192846	-0.123138	0.643374
C	-0.194536	1.133244	-1.122388
C	1.079450	1.687817	-1.053204
C	-1.281556	1.946689	-0.790129
C	1.280516	3.004687	-0.678685
C	-1.092366	3.257781	-0.394135
C	0.188121	3.785590	-0.351823
C	-0.417628	-0.250149	-1.625011
C	2.865350	0.281816	-0.537067
C	-3.004613	0.441251	-0.221678
C	4.461741	-1.224843	-0.141622
C	-4.689854	-0.978675	0.113271
C	3.361165	-0.125005	1.606645
C	-2.663623	-1.195495	1.267435
C	4.312092	-1.061086	1.231537
C	-3.936981	-1.693187	1.039138
C	5.537034	-2.252272	-1.964768
C	-6.685485	-0.681003	-1.095441
C	2.290419	1.150467	3.267965
C	-0.614131	-1.265934	2.425028
H	2.283586	3.407202	-0.656094
H	-1.952883	3.860623	-0.138579
H	0.332474	4.816346	-0.057979
H	4.904027	-1.608922	1.948417
H	-4.318333	-2.566637	1.545103
H	0.252341	-1.996649	-1.499862
H	6.316455	-3.000862	-2.081118
H	4.623388	-2.597475	-2.449183
H	5.848436	-1.323327	-2.443005
H	-7.640492	-1.197257	-1.149763
H	-6.846515	0.354316	-0.794046
H	-6.210693	-0.683580	-2.076731
H	2.265810	1.143982	4.354688
H	2.644237	2.121598	2.918809
H	1.285627	0.996839	2.875102
H	-0.152176	-1.943536	3.138552
H	0.008113	-1.189425	1.534288
H	-0.699732	-0.274125	2.871774

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	1.341227
O1	C14	1.371200
O2	C15	1.363441
O2	C21	1.341363
O3	H37	0.966974
O3	C19	1.333225
O4	C22	1.323250
O4	C28	1.418722
O5	C23	1.322422
O5	C29	1.419249
O6	C30	1.418650
O6	C24	1.324782
O7	C25	1.323151
O7	C31	1.419741
O8	C19	1.198498
N9	C22	1.323918
N9	C20	1.313891
N10	C21	1.312345
N10	C23	1.324092
N11	C20	1.313415
N11	C24	1.325669
N12	C21	1.313703
N12	C25	1.327039
C13	C15	1.397749
C13	C19	1.488683
C13	C14	1.391179
C14	C16	1.383777
C15	C17	1.382594
C16	C18	1.382018
C16	H32	1.081054
C17	C18	1.385648
C17	H33	1.081303
C18	H34	1.081499
C22	C26	1.390963
C23	C27	1.390890
C24	C26	1.386079
C25	C27	1.386094
C26	H35	1.079087
C27	H36	1.079048
C28	H40	1.090239
C28	H38	1.086932
C28	H39	1.090216
C29	H43	1.090121
C29	H41	1.086972
C29	H42	1.090255
C30	H45	1.090959
C30	H44	1.087021
C30	H46	1.089748
C31	H48	1.089247
C31	H47	1.087043
C31	H49	1.091144

Total SCF energy

	Value	Units
Total Energy	-1555.82674917	Eh
Nuclear Repulsion	3235.81931190	Eh
Electronic Energy	-4791.64606107	Eh
One Electron Energy	-8561.30841453	Eh
Two Electron Energy	3769.66235346	Eh
Potential Energy	-3105.63195789	Eh
Kinetic Energy	1549.80520872	Eh
Virial Ratio	2.00388535
Dispersion correction	-0.026878198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.61933	-2.01948	0.59985
y	-1.58798	1.81914	0.23116
z	7.62530	-6.74517	0.88014
μ [Debye]			2.77032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82674917	Eh
Final Single Point Energy	-1555.85362737
Nuclear Repulsion	3235.8193119	Eh
Dispersion correction	-0.026878198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License