pyrisoxazole_RS_CONF29_gas

Title:	pyrisoxazole_RS_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212765
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF29_gas
Cl	-5.017613	-2.081338	-0.419641
O	1.704091	-1.594079	-0.476880
N	1.832392	-0.227196	-0.841099
N	0.361527	3.593437	-0.502848
C	2.203196	0.440863	0.417317
C	1.206663	-0.245578	1.376722
C	0.882914	-1.580858	0.664476
C	1.909229	1.919082	0.260160
C	3.640091	0.158817	0.862522
C	-0.586559	-1.722144	0.350012
C	2.779383	-0.154317	-1.923635
C	2.763140	2.919584	0.699774
C	0.713762	2.330642	-0.336778
C	-1.117076	-1.398576	-0.892992
C	-1.449087	-2.167778	1.345134
C	2.401871	4.249128	0.534036
C	-2.478474	-1.506537	-1.131851
C	-2.811551	-2.280137	1.121422
C	1.192724	4.534097	-0.073846
C	-3.319850	-1.945089	-0.122850
H	1.646316	-0.396402	2.362750
H	0.306036	0.351457	1.511160
H	1.194456	-2.434968	1.272661
H	3.811395	0.521803	1.876011
H	4.379010	0.629125	0.212663
H	3.834573	-0.913565	0.865868
H	2.946156	0.897417	-2.153767
H	2.351773	-0.624648	-2.808091
H	3.744102	-0.628491	-1.712085
H	3.707361	2.681178	1.170900
H	0.013688	1.586999	-0.701760
H	-0.470877	-1.049194	-1.685633
H	-1.055361	-2.438568	2.318591
H	3.049292	5.047403	0.870662
H	-2.882823	-1.250161	-2.101484
H	-3.469916	-2.630686	1.904101
H	0.876297	5.560652	-0.221859

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.728886
O2	N3	1.420382
O2	C7	1.406129
N3	C5	1.472212
N3	C11	1.440135
N4	C19	1.326564
N4	C13	1.321476
C5	C6	1.544259
C5	C9	1.530498
C5	C8	1.515337
C6	C7	1.547605
C6	H21	1.090089
C6	H22	1.088877
C7	C10	1.509371
C7	H23	1.093824
C8	C13	1.398162
C8	C12	1.386877
C9	H25	1.090646
C9	H24	1.090075
C9	H26	1.089880
C10	C15	1.390256
C10	C14	1.389677
C11	H29	1.095572
C11	H27	1.089458
C11	H28	1.089185
C12	C16	1.387686
C12	H30	1.081827
C13	H31	1.084583
C14	C17	1.386403
C14	H32	1.080704
C15	C18	1.385272
C15	H33	1.084420
C16	C19	1.383027
C16	H34	1.081533
C17	C20	1.385036
C17	H35	1.081395
C18	C20	1.385221
C18	H36	1.081164
C19	H37	1.084366

Total SCF energy

	Value	Units
Total Energy	-1264.87060985	Eh
Nuclear Repulsion	1642.51378209	Eh
Electronic Energy	-2907.38439194	Eh
One Electron Energy	-4990.14715438	Eh
Two Electron Energy	2082.76276243	Eh
Potential Energy	-2525.54891496	Eh
Kinetic Energy	1260.67830511	Eh
Virial Ratio	2.00332544
Dispersion correction	-0.019234234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.29465	-27.58340	1.71126
y	7.62445	-7.46754	0.15691
z	3.37039	-2.54124	0.82915
μ [Debye]			4.84979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87060985	Eh
Final Single Point Energy	-1264.88984409
Nuclear Repulsion	1642.51378209	Eh
Dispersion correction	-0.019234234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License