Dimpropyridaz_CONF18_gas

Title:	Dimpropyridaz_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348953
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Dimpropyridaz_CONF18_gas
O	1.406411	-2.741449	0.605400
N	-2.126283	-0.661952	-0.465716
N	-1.528597	0.113079	-1.374489
N	2.390435	-0.748884	0.200599
N	3.126428	2.755802	-0.560330
N	2.269024	3.408190	0.184144
C	-3.570436	-0.583474	-0.303198
C	-4.016315	0.761600	0.306921
C	-4.271321	-0.930186	-1.608199
C	-1.252800	-1.388040	0.259052
C	-3.221367	1.092218	1.566063
C	-4.001842	1.939283	-0.662173
C	0.005791	-1.027986	-0.197775
C	-0.245607	-0.089931	-1.220780
C	-1.658839	-2.351045	1.317227
C	1.286779	-1.586887	0.252340
C	3.714356	-1.366362	0.311841
C	2.299520	0.644224	0.224228
C	4.172759	-2.041097	-0.969336
C	1.415714	1.338124	1.029769
C	3.149031	1.437065	-0.553891
C	1.442234	2.721844	0.955356
H	-3.820365	-1.353751	0.429983
H	-5.057702	0.594381	0.606658
H	-4.047400	-1.954105	-1.906714
H	-5.351421	-0.844098	-1.487067
H	-3.962274	-0.270363	-2.415884
H	-3.642214	1.965982	2.064217
H	-2.180459	1.322837	1.331291
H	-3.232123	0.272410	2.287381
H	-4.637319	1.765110	-1.530118
H	-2.997742	2.153438	-1.023203
H	-4.379811	2.832395	-0.162474
H	0.461054	0.419143	-1.857939
H	-2.313032	-3.127722	0.918225
H	-0.784005	-2.847491	1.724868
H	-2.188328	-1.861627	2.135885
H	4.417050	-0.587516	0.606699
H	3.688221	-2.089718	1.126644
H	4.244469	-1.334399	-1.796455
H	5.158084	-2.484087	-0.823652
H	3.491814	-2.838800	-1.260764
H	0.726899	0.835416	1.694093
H	3.881666	0.986580	-1.213715
H	0.767285	3.318091	1.556831

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	C16	1.213250
N2	N3	1.335579
N2	C7	1.455386
N2	C10	1.347392
N3	C14	1.308015
N4	C16	1.386717
N4	C17	1.465067
N4	C18	1.396271
N5	C21	1.318946
N5	N6	1.309578
N6	C22	1.322657
C7	H23	1.092404
C7	C9	1.521340
C7	C8	1.542815
C8	H24	1.096490
C8	C12	1.525218
C8	C11	1.525349
C9	H25	1.089799
C9	H26	1.090275
C9	H27	1.087764
C10	C15	1.487273
C10	C13	1.386500
C11	H29	1.091692
C11	H28	1.090290
C11	H30	1.092017
C12	H32	1.088311
C12	H33	1.090967
C12	H31	1.089723
C13	C14	1.410563
C13	C16	1.468300
C14	H34	1.079119
C15	H36	1.085341
C15	H37	1.090912
C15	H35	1.091054
C17	H39	1.089877
C17	H38	1.089643
C17	C19	1.518820
C18	C20	1.382572
C18	C21	1.398476
C19	H40	1.090271
C19	H41	1.090105
C19	H42	1.088552
C20	C22	1.385973
C20	H43	1.080975
C21	H44	1.084001
C22	H45	1.082977

Total SCF energy

	Value	Units
Total Energy	-972.58766844	Eh
Nuclear Repulsion	1889.88838311	Eh
Electronic Energy	-2862.47605155	Eh
One Electron Energy	-5073.26218535	Eh
Two Electron Energy	2210.78613379	Eh
Potential Energy	-1940.93383093	Eh
Kinetic Energy	968.34616248	Eh
Virial Ratio	2.00438015
Dispersion correction	-0.024508305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.46596	19.21949	-1.24647
y	-4.96439	3.87475	-1.08964
z	1.58896	-0.74438	0.84458
μ [Debye]			4.72413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58766844	Eh
Final Single Point Energy	-972.61217675
Nuclear Repulsion	1889.88838311	Eh
Dispersion correction	-0.024508305	Eh

Report data

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