prodiamine_CONF7_gas

Title:	prodiamine_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378345
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H17F3N4O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
prodiamine_CONF7_gas
F	-4.168826	-0.144892	-0.986802
F	-4.079887	-0.203760	1.155279
F	-3.968040	1.682729	0.131111
O	0.323076	-3.194745	-0.416629
O	1.202378	-2.411509	1.365442
O	1.655421	2.493556	-1.317957
O	0.301639	3.628730	-0.109695
N	2.125903	0.071874	0.120187
N	0.548910	-2.291843	0.364663
N	0.739770	2.585630	-0.535284
N	-2.178274	-2.122096	-0.002493
C	0.765891	0.143124	0.023732
C	2.912169	-0.855990	-0.687045
C	2.889681	1.066194	0.863026
C	2.443984	-0.973769	-2.133142
C	3.698956	0.465111	2.010165
C	-0.053134	-0.997655	0.082915
C	0.073888	1.361864	-0.126002
C	-1.461762	-0.979098	-0.005633
C	-2.081181	0.292569	0.020915
C	-1.304316	1.427236	-0.045626
C	3.349889	-1.907308	-2.921823
C	2.847727	0.041691	3.197090
C	-3.570040	0.415585	0.079591
H	3.926743	-0.452062	-0.699539
H	3.007327	-1.844969	-0.227801
H	2.211139	1.799925	1.300007
H	3.551503	1.607499	0.181180
H	1.419717	-1.347386	-2.188193
H	2.435481	0.021702	-2.580859
H	4.298556	-0.376517	1.653426
H	4.416773	1.226907	2.326450
H	-1.774962	2.398272	-0.103916
H	3.341649	-2.914866	-2.503776
H	3.026851	-1.980677	-3.959392
H	4.383440	-1.557300	-2.925018
H	2.115704	-0.712477	2.919340
H	3.464515	-0.374801	3.993288
H	2.308506	0.894306	3.614240
H	-3.176403	-2.101086	-0.086880
H	-1.739463	-2.979996	-0.285303

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.345315
F2	C24	1.341878
F3	C24	1.329177
O4	N9	1.215175
O5	N9	1.201207
O6	N10	1.208086
O7	N10	1.208777
N8	C14	1.457340
N8	C13	1.459715
N8	C12	1.365289
N9	C17	1.454909
N10	C18	1.452072
N11	C19	1.349016
N11	H40	1.001910
N11	H41	1.004255
C12	C18	1.409474
C12	C17	1.405589
C13	H25	1.092096
C13	H26	1.094550
C13	C15	1.524554
C14	H27	1.090749
C14	H28	1.093587
C14	C16	1.527139
C15	C22	1.521242
C15	H30	1.091552
C15	H29	1.091670
C16	H32	1.093449
C16	C23	1.520745
C16	H31	1.093216
C17	C19	1.411530
C18	C21	1.382093
C19	C20	1.414751
C20	C21	1.376741
C20	C24	1.495084
C21	H33	1.080655
C22	H34	1.090873
C22	H36	1.091212
C22	H35	1.089168
C23	H38	1.089874
C23	H39	1.091662
C23	H37	1.087093

Total SCF energy

	Value	Units
Total Energy	-1325.03480412	Eh
Nuclear Repulsion	2362.45290141	Eh
Electronic Energy	-3687.48770553	Eh
One Electron Energy	-6512.31000922	Eh
Two Electron Energy	2824.82230369	Eh
Potential Energy	-2645.09870755	Eh
Kinetic Energy	1320.06390344	Eh
Virial Ratio	2.00376565
Dispersion correction	-0.023875861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.11552	-45.97848	0.13704
y	-9.17570	8.29174	-0.88396
z	0.03941	-0.14944	-0.11004
μ [Debye]			2.29082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.03480412	Eh
Final Single Point Energy	-1325.05867998
Nuclear Repulsion	2362.45290141	Eh
Dispersion correction	-0.023875861	Eh

Report data

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