pefurazoate_CONF458_gas

Title:	pefurazoate_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211182
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF458_gas
O	0.224655	-0.720560	0.060226
O	-2.373879	-0.250468	-1.586979
O	-0.310086	-0.843031	2.234118
O	-0.059166	1.735877	-2.338584
N	-0.511435	1.850448	-0.106684
N	1.691585	1.981997	-0.917745
N	3.856550	1.625424	-1.127722
C	-0.089114	1.320948	1.185710
C	-0.835567	1.939856	2.362946
C	-1.945406	1.829726	-0.391779
C	-0.108395	-0.209305	1.236453
C	0.308882	1.831017	-1.199559
C	-0.699379	3.453537	2.417751
C	-2.546190	0.471298	-0.462984
C	0.349323	-2.141503	-0.059468
C	1.709336	-2.627214	0.406606
C	-3.250795	-0.252311	0.443210
C	1.908405	-4.113137	0.099409
C	2.319100	2.892158	-0.095530
C	2.676867	1.260182	-1.522569
C	-3.522425	-1.509619	-0.170020
C	-2.963132	-1.442568	-1.400174
C	3.648747	2.649713	-0.246798
C	0.929398	-4.991473	0.812366
C	0.092033	-5.836558	0.226154
H	0.964687	1.577669	1.324199
H	-1.887562	1.647830	2.358361
H	-0.423298	1.503272	3.272228
H	-2.112099	2.372164	-1.321149
H	-2.458646	2.386873	0.391868
H	-1.101383	3.943528	1.530354
H	-1.227978	3.854965	3.281549
H	0.345936	3.752841	2.512028
H	0.216098	-2.341705	-1.123244
H	-0.460677	-2.636276	0.477790
H	1.818282	-2.456464	1.480211
H	2.492608	-2.048765	-0.089845
H	-3.537855	0.064900	1.432434
H	2.924016	-4.389606	0.397392
H	1.847434	-4.284855	-0.979225
H	1.778480	3.635482	0.465003
H	2.452076	0.476750	-2.228832
H	-4.060432	-2.342827	0.249358
H	-2.918579	-2.136043	-2.223571
H	4.469764	3.166326	0.224126
H	0.918368	-4.906370	1.895992
H	-0.591273	-6.447788	0.799614
H	0.063329	-5.956585	-0.850289

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	C15	1.431415
O1	C11	1.325071
O2	C14	1.346849
O2	C22	1.342839
O3	C11	1.199009
O4	C12	1.200787
N5	C10	1.462184
N5	C8	1.459112
N5	C12	1.366628
N6	C12	1.419183
N6	C19	1.377754
N6	C20	1.362942
N7	C23	1.366886
N7	C20	1.296518
C8	C11	1.531215
C8	C9	1.525164
C8	H26	1.093426
C9	C13	1.520783
C9	H27	1.091785
C9	H28	1.089663
C10	C14	1.487057
C10	H30	1.089922
C10	H29	1.088923
C13	H33	1.091400
C13	H31	1.090492
C13	H32	1.089361
C14	C17	1.356932
C15	C16	1.517490
C15	H35	1.090663
C15	H34	1.090619
C16	C18	1.530348
C16	H37	1.092969
C16	H36	1.092544
C17	C21	1.425011
C17	H38	1.077771
C18	C24	1.496074
C18	H39	1.093935
C18	H40	1.093918
C19	C23	1.360008
C19	H41	1.076568
C20	H42	1.078473
C21	C22	1.352991
C21	H43	1.076831
C22	H44	1.077439
C23	H45	1.078298
C24	C25	1.326270
C24	H46	1.087019
C25	H48	1.083494
C25	H47	1.081372

Total SCF energy

	Value	Units
Total Energy	-1164.99546026	Eh
Nuclear Repulsion	2375.99708861	Eh
Electronic Energy	-3540.99254887	Eh
One Electron Energy	-6308.31056592	Eh
Two Electron Energy	2767.31801705	Eh
Potential Energy	-2325.08680937	Eh
Kinetic Energy	1160.09134911	Eh
Virial Ratio	2.00422735
Dispersion correction	-0.028759456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81415	-0.25771	-1.07186
y	-10.68146	10.62081	-0.06064
z	12.36440	-11.36386	1.00054
μ [Debye]			3.73016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99546026	Eh
Final Single Point Energy	-1165.02421971
Nuclear Repulsion	2375.99708861	Eh
Dispersion correction	-0.028759456	Eh

Report data

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