pefurazoate_CONF741_water

Title:	pefurazoate_CONF741_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435350
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF741_water
O	-0.201321	-0.889307	1.272699
O	-1.005738	-0.632040	-1.703863
O	-2.051842	-0.566230	2.480413
O	1.684411	2.371279	1.336378
N	-0.227701	1.622786	0.363299
N	1.680397	2.157153	-0.912336
N	3.071385	2.989024	-2.406403
C	-0.833355	1.344844	1.660257
C	-2.034313	2.229736	1.979846
C	-1.128817	1.629290	-0.790723
C	-1.128036	-0.138385	1.831789
C	1.046483	2.059290	0.350488
C	-1.694623	3.709431	1.896190
C	-1.747248	0.310198	-1.076084
C	-0.323486	-2.315325	1.392077
C	0.815199	-2.943708	0.621850
C	-2.980528	-0.183880	-0.809198
C	0.700333	-4.467720	0.638335
C	1.734112	1.244644	-1.945686
C	2.523006	3.176449	-1.244365
C	-2.994781	-1.524272	-1.300522
C	-1.769065	-1.738415	-1.829657
C	2.594614	1.779085	-2.847248
C	1.794461	-5.117207	-0.145710
C	2.686466	-5.965728	0.351082
H	-0.074383	1.559250	2.417339
H	-2.887807	1.995944	1.339780
H	-2.349684	1.992991	2.995833
H	-0.611328	2.016574	-1.665177
H	-1.937134	2.336092	-0.598035
H	-0.867973	3.963646	2.561100
H	-1.414778	4.022309	0.888883
H	-2.553419	4.311102	2.192138
H	-1.288398	-2.633852	0.991208
H	-0.282958	-2.599893	2.446303
H	1.770782	-2.642103	1.057555
H	0.805949	-2.585810	-0.411075
H	-3.785464	0.342491	-0.321377
H	-0.266078	-4.753655	0.209219
H	0.709323	-4.834904	1.667789
H	1.206718	0.307682	-1.936278
H	2.666704	4.033789	-0.606501
H	-3.809431	-2.228548	-1.263809
H	-1.317931	-2.585128	-2.321307
H	2.902584	1.353241	-3.788388
H	1.846661	-4.852812	-1.198814
H	3.459735	-6.402065	-0.268170
H	2.676571	-6.258563	1.394925

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	1.317295
O1	C15	1.436211
O2	C14	1.353424
O2	C22	1.350021
O3	C11	1.207138
O4	C12	1.215018
N5	C12	1.346939
N5	C8	1.458139
N5	C10	1.464179
N6	C12	1.416386
N6	C20	1.363524
N6	C19	1.379627
N7	C23	1.373174
N7	C20	1.298530
C8	C9	1.525605
C8	C11	1.521916
C8	H26	1.093244
C9	C13	1.520488
C9	H28	1.089833
C9	H27	1.092152
C10	H29	1.087407
C10	H30	1.090905
C10	C14	1.484551
C13	H31	1.090908
C13	H33	1.089552
C13	H32	1.091271
C14	C17	1.355109
C15	H35	1.092709
C15	H34	1.092342
C15	C16	1.511528
C16	H36	1.092677
C16	C18	1.528424
C16	H37	1.093211
C17	H38	1.078405
C17	C21	1.427674
C18	H39	1.095376
C18	H40	1.093014
C18	C24	1.494549
C19	H41	1.075235
C19	C23	1.356062
C20	H42	1.078217
C21	C22	1.352117
C21	H43	1.077500
C22	H44	1.078037
C23	H45	1.077930
C24	H46	1.087041
C24	C25	1.327578
C25	H47	1.082501
C25	H48	1.084186

Solvation input


CPCM Dielectric	-0.04368161Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01757339	Eh
Nuclear Repulsion	2338.39254788	Eh
Electronic Energy	-3503.41012127	Eh
One Electron Energy	-6232.52198872	Eh
Two Electron Energy	2729.11186745	Eh
Potential Energy	-2325.05563939	Eh
Kinetic Energy	1160.03806600	Eh
Virial Ratio	2.00429254
Dispersion correction	-0.027920025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05541	2.77441	-2.28099
y	-13.35685	12.13075	-1.22610
z	5.24763	-5.83556	-0.58793
μ [Debye]			6.74986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01757339	Eh
Final Single Point Energy	-1165.04549341
CPCM Dielectric	-0.04368161	Eh
Nuclear Repulsion	2338.39254788	Eh
Dispersion correction	-0.027920025	Eh

Report data

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