EPN_CONF37_gas

Title:	EPN_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384376
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_CONF37_gas
S	1.297008	1.645369	-1.618027
P	1.438385	0.308133	-0.249653
O	0.306066	-0.875523	-0.270921
O	1.310426	0.826179	1.264601
O	-5.607011	-0.000392	1.432096
O	-5.761540	0.443532	-0.655964
N	-5.138844	0.125985	0.327090
C	2.912939	-0.712943	-0.261109
C	-1.021383	-0.594426	-0.128234
C	3.791346	-0.633174	-1.334746
C	3.181350	-1.578949	0.797930
C	1.144473	2.205244	1.624452
C	4.933644	-1.419303	-1.353214
C	4.324773	-2.358408	0.775108
C	-1.618160	-0.780706	1.111470
C	-1.764958	-0.164644	-1.219143
C	5.200244	-2.279810	-0.300181
C	-3.709457	-0.121341	0.169354
C	-2.971710	-0.546978	1.263247
C	-3.119668	0.069814	-1.070358
C	-0.313564	2.590392	1.704755
H	3.579435	0.046186	-2.150272
H	2.506601	-1.645243	1.641050
H	1.633526	2.309356	2.592737
H	1.670152	2.840973	0.909382
H	5.615162	-1.355781	-2.190685
H	4.535317	-3.029077	1.597264
H	-1.023126	-1.117331	1.949057
H	-1.285381	-0.022916	-2.177071
H	6.093218	-2.890681	-0.314120
H	-3.445274	-0.694046	2.222532
H	-3.708189	0.399072	-1.913734
H	-0.858263	1.959963	2.406646
H	-0.397766	3.622920	2.045525
H	-0.795014	2.521031	0.729495

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	1.918498
P2	O3	1.638182
P2	C8	1.793610
P2	O4	1.605525
O3	C9	1.364367
O4	C12	1.434871
O5	N7	1.206727
O6	N7	1.206226
N7	C18	1.459177
C8	C10	1.389481
C8	C11	1.394121
C9	C15	1.388420
C9	C16	1.388416
C10	H22	1.082367
C10	C13	1.386789
C11	C14	1.384013
C11	H23	1.081911
C12	H25	1.091703
C12	H24	1.089765
C12	C21	1.510185
C13	H26	1.081600
C13	C17	1.385794
C14	H27	1.081696
C14	C17	1.388839
C15	C19	1.381942
C15	H28	1.081172
C16	H29	1.080605
C16	C20	1.382876
C17	H30	1.082017
C18	C19	1.386376
C18	C20	1.386101
C19	H31	1.079870
C20	H32	1.079838
C21	H35	1.089834
C21	H34	1.090563
C21	H33	1.089398

Total SCF energy

	Value	Units
Total Energy	-1637.20103901	Eh
Nuclear Repulsion	1961.31728712	Eh
Electronic Energy	-3598.51832613	Eh
One Electron Energy	-6144.05442088	Eh
Two Electron Energy	2545.53609475	Eh
Potential Energy	-3269.34880178	Eh
Kinetic Energy	1632.14776276	Eh
Virial Ratio	2.00309609
Dispersion correction	-0.017852734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.59556	-9.37568	2.21988
y	2.54639	-3.07725	-0.53086
z	7.11288	-6.37626	0.73662
μ [Debye]			6.09624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20103901	Eh
Final Single Point Energy	-1637.21889175
Nuclear Repulsion	1961.31728712	Eh
Dispersion correction	-0.017852734	Eh

Report data

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