EPN_CONF16_gas

Title:	EPN_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384384
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_CONF16_gas
S	1.128497	1.397483	-1.793924
P	1.346493	0.357237	-0.200677
O	0.173464	-0.720999	0.142227
O	1.354313	1.157953	1.196253
O	-6.011433	-1.160765	-0.026786
O	-5.825619	0.967364	0.107245
N	-5.362789	-0.145507	0.045922
C	2.785344	-0.713878	-0.135127
C	-1.167641	-0.506522	0.106870
C	3.620518	-0.823442	-1.240306
C	3.075793	-1.417977	1.033445
C	2.128295	2.358555	1.335222
C	4.742784	-1.636005	-1.180042
C	4.195132	-2.229990	1.085766
C	-1.752634	0.752470	0.188672
C	-1.960522	-1.644514	0.001929
C	5.028437	-2.339094	-0.020198
C	-3.912044	-0.273133	0.065918
C	-3.130159	0.865678	0.164670
C	-3.335774	-1.531885	-0.013971
C	1.250681	3.583365	1.222942
H	3.390331	-0.269257	-2.141343
H	2.434432	-1.332790	1.901101
H	2.598775	2.298556	2.316947
H	2.928442	2.393255	0.589865
H	5.393195	-1.718515	-2.040338
H	4.419856	-2.778525	1.990724
H	-1.155283	1.648118	0.268737
H	-1.490590	-2.616032	-0.065516
H	5.904093	-2.973126	0.025815
H	-3.587934	1.841784	0.225384
H	-3.951526	-2.415500	-0.092552
H	0.820044	3.665298	0.225719
H	0.444716	3.559621	1.956419
H	1.843889	4.479411	1.407594

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	1.915221
P2	O4	1.610162
P2	C8	1.794959
P2	O3	1.629777
O3	C9	1.358607
O4	C12	1.435202
O5	N7	1.206969
O6	N7	1.206836
N7	C18	1.456485
C8	C10	1.389583
C8	C11	1.394875
C9	C16	1.390934
C9	C15	1.390672
C10	H22	1.082578
C10	C13	1.386857
C11	C14	1.383843
C11	H23	1.082325
C12	C21	1.510951
C12	H24	1.090291
C12	H25	1.094073
C13	H26	1.081643
C13	C17	1.386063
C14	H27	1.081823
C14	C17	1.389049
C15	C19	1.382377
C15	H28	1.079548
C16	C20	1.379948
C16	H29	1.081310
C17	H30	1.082075
C18	C20	1.386696
C18	C19	1.384914
C19	H31	1.079827
C20	H32	1.079862
C21	H35	1.090363
C21	H34	1.090015
C21	H33	1.089319

Total SCF energy

	Value	Units
Total Energy	-1637.20027674	Eh
Nuclear Repulsion	1938.56553693	Eh
Electronic Energy	-3575.76581368	Eh
One Electron Energy	-6098.47818380	Eh
Two Electron Energy	2522.71237012	Eh
Potential Energy	-3269.34090553	Eh
Kinetic Energy	1632.14062879	Eh
Virial Ratio	2.00310001
Dispersion correction	-0.016789869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45529	-14.56107	2.89422
y	5.18881	-5.53409	-0.34528
z	6.50398	-5.59865	0.90533
μ [Debye]			7.75783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20027674	Eh
Final Single Point Energy	-1637.21706661
Nuclear Repulsion	1938.56553693	Eh
Dispersion correction	-0.016789869	Eh

Report data

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