EPN_CONF33_gas

Title:	EPN_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384377
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF33_gas
S	0.783690	1.771018	-1.587490
P	1.307307	0.941093	0.056250
O	0.053804	0.634374	1.081723
O	2.233673	1.764876	1.060157
O	-5.076300	-2.193103	-1.032553
O	-5.935527	-0.815144	0.361523
N	-4.997157	-1.311594	-0.212294
C	2.181627	-0.623751	-0.041153
C	-1.157512	0.146767	0.711842
C	2.570170	-1.117511	-1.280987
C	2.458388	-1.347235	1.118371
C	1.997521	3.161778	1.303771
C	3.233015	-2.332870	-1.363289
C	3.121851	-2.558589	1.028949
C	-1.301435	-0.875355	-0.219750
C	-2.273157	0.688949	1.338191
C	3.508796	-3.051587	-0.210557
C	-3.668520	-0.807322	0.109280
C	-2.562527	-1.353331	-0.521521
C	-3.533732	0.209914	1.041749
C	2.993067	4.006107	0.544402
H	2.348104	-0.549977	-2.175936
H	2.156023	-0.972345	2.087401
H	0.975813	3.436766	1.029263
H	2.098591	3.297733	2.380708
H	3.533699	-2.716760	-2.328748
H	3.337156	-3.121018	1.927517
H	-0.439683	-1.313601	-0.703955
H	-2.146077	1.485607	2.058228
H	4.025853	-3.999845	-0.275501
H	-2.678465	-2.147795	-1.243620
H	-4.402318	0.630221	1.526528
H	2.862612	3.888110	-0.530153
H	2.845543	5.057943	0.790744
H	4.016944	3.739721	0.804242

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.914375
P2	O3	1.648315
P2	C8	1.795177
P2	O4	1.595181
O3	C9	1.357151
O4	C12	1.437515
O5	N7	1.206709
O6	N7	1.206759
N7	C18	1.457044
C8	C11	1.394461
C8	C10	1.389947
C9	C16	1.389582
C9	C15	1.390435
C10	C13	1.386807
C10	H22	1.082747
C11	H23	1.082121
C11	C14	1.384037
C12	H25	1.090180
C12	C21	1.510180
C12	H24	1.093097
C13	C17	1.386146
C13	H26	1.081616
C14	C17	1.388938
C14	H27	1.081715
C15	C19	1.381984
C15	H28	1.081263
C16	H29	1.081326
C16	C20	1.380725
C17	H30	1.082016
C18	C19	1.385372
C18	C20	1.386519
C19	H31	1.079834
C20	H32	1.079866
C21	H34	1.090324
C21	H33	1.088857
C21	H35	1.089405

Total SCF energy

	Value	Units
Total Energy	-1637.20083277	Eh
Nuclear Repulsion	1951.39573196	Eh
Electronic Energy	-3588.59656473	Eh
One Electron Energy	-6124.18791908	Eh
Two Electron Energy	2535.59135435	Eh
Potential Energy	-3269.34624919	Eh
Kinetic Energy	1632.14541642	Eh
Virial Ratio	2.00309741
Dispersion correction	-0.016948854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34627	-15.01022	2.33604
y	5.60889	-5.50182	0.10707
z	4.29023	-3.24009	1.05014
μ [Debye]			6.51581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20083277	Eh
Final Single Point Energy	-1637.21778163
Nuclear Repulsion	1951.39573196	Eh
Dispersion correction	-0.016948854	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License