picarbutrazox_Z_CONF70_gas

Title:	picarbutrazox_Z_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401018
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF70_gas
O	-4.606557	0.076016	0.301695
O	1.818236	-1.669190	-1.194860
O	-4.043631	-0.622671	2.381577
N	-2.724631	-1.006246	0.554875
N	-0.711572	-1.952536	0.177677
N	1.256215	0.975036	-2.453906
N	2.611640	-0.956302	-0.361939
N	3.233794	0.790893	-3.252510
N	1.213132	1.350426	-3.724189
N	2.393578	1.235859	-4.186271
C	-5.883516	0.672680	0.652028
C	-6.847488	-0.383096	1.179617
C	-5.698704	1.816449	1.641931
C	-6.383044	1.215265	-0.681049
C	-3.830916	-0.520200	1.201336
C	-1.632332	-1.674548	1.086884
C	0.397537	-2.584785	0.540335
C	2.973251	0.164349	-0.848026
C	3.834017	1.037793	-0.031464
C	1.389939	-2.856527	-0.557315
C	-1.496250	-2.033178	2.431853
C	2.515173	0.622495	-2.172191
C	0.635206	-2.975453	1.845585
C	-0.339319	-2.692212	2.793753
C	4.576350	2.061513	-0.616844
C	3.911096	0.848735	1.350342
C	5.380753	2.876963	0.165148
C	4.711907	1.667296	2.124490
C	5.449253	2.686550	1.535154
C	0.082356	0.979579	-1.614867
H	-7.838122	0.059294	1.290787
H	-6.546837	-0.773195	2.149106
H	-6.937240	-1.215499	0.480179
H	-5.389819	1.471006	2.625330
H	-4.963281	2.535116	1.277343
H	-6.644609	2.347265	1.755989
H	-6.500682	0.418968	-1.416715
H	-5.698400	1.959555	-1.089342
H	-7.353161	1.693086	-0.547191
H	-2.670971	-0.873108	-0.443356
H	2.248306	-3.414768	-0.174420
H	0.922569	-3.443566	-1.348953
H	-2.260580	-1.804530	3.155285
H	1.554436	-3.476686	2.114695
H	-0.195374	-2.982312	3.826199
H	4.550711	2.210598	-1.687739
H	3.331576	0.062169	1.814087
H	5.956904	3.662917	-0.304490
H	4.756584	1.514396	3.194664
H	6.072907	3.328122	2.143542
H	0.313101	1.443971	-0.658299
H	-0.683796	1.561011	-2.118543
H	-0.267831	-0.035676	-1.440858

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	C11	1.452365
O1	C15	1.329077
O2	N7	1.353313
O2	C20	1.414097
O3	C15	1.203627
N4	C15	1.370408
N4	H40	1.008499
N4	C16	1.386643
N5	C16	1.323531
N5	C17	1.327171
N6	C30	1.442897
N6	N9	1.325290
N6	C22	1.337394
N7	C18	1.273932
N8	C22	1.308382
N8	N10	1.332617
N9	N10	1.272831
C11	C13	1.523900
C11	C14	1.523490
C11	C12	1.523895
C12	H33	1.090946
C12	H32	1.087418
C12	H31	1.090607
C13	H35	1.090987
C13	H34	1.087113
C13	H36	1.090647
C14	H38	1.090600
C14	H39	1.089660
C14	H37	1.090473
C16	C21	1.398598
C17	C23	1.383035
C17	C20	1.504507
C18	C22	1.474159
C18	C19	1.473294
C19	C25	1.393460
C19	C26	1.396808
C20	H42	1.090752
C20	H41	1.093177
C21	C24	1.379778
C21	H43	1.076956
C23	H44	1.081036
C23	C24	1.388865
C24	H45	1.082046
C25	H46	1.081527
C25	C27	1.386915
C26	H47	1.081475
C26	C28	1.382261
C27	C29	1.384870
C27	H48	1.081773
C28	H49	1.081964
C28	C29	1.389199
C29	H50	1.081987
C30	H51	1.088083
C30	H53	1.087958
C30	H52	1.085699

Total SCF energy

	Value	Units
Total Energy	-1384.97195820	Eh
Nuclear Repulsion	2839.79445251	Eh
Electronic Energy	-4224.76641071	Eh
One Electron Energy	-7528.18073291	Eh
Two Electron Energy	3303.41432220	Eh
Potential Energy	-2764.27230766	Eh
Kinetic Energy	1379.30034946	Eh
Virial Ratio	2.00411195
Dispersion correction	-0.026140417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.34749	30.83946	-1.50803
y	6.45913	-6.71710	-0.25798
z	13.77937	-11.71967	2.05970
μ [Debye]			6.52162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9719582	Eh
Final Single Point Energy	-1384.99809862
Nuclear Repulsion	2839.79445251	Eh
Dispersion correction	-0.026140417	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License