EPN_CONF2_octanol

Title:	EPN_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384354
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_CONF2_octanol
S	1.268484	1.791788	-1.837776
P	1.585249	0.942268	-0.142898
O	0.255074	0.824204	0.819262
O	2.549797	1.686610	0.883849
O	-5.699049	-0.879084	0.579239
O	-4.996482	-1.879195	-1.169203
N	-4.822670	-1.179094	-0.198471
C	2.256832	-0.721533	-0.153419
C	-0.956768	0.311374	0.502543
C	2.661004	-1.301330	-1.350958
C	2.379645	-1.425757	1.045237
C	2.685434	3.122451	0.938801
C	3.187586	-2.584743	-1.352416
C	2.907242	-2.706136	1.035274
C	-1.187693	-0.519395	-0.590052
C	-1.998493	0.646373	1.364658
C	3.310694	-3.285633	-0.161709
C	-3.490816	-0.667499	0.045598
C	-2.460450	-1.009574	-0.816390
C	-3.267356	0.156882	1.141205
C	1.504633	3.800937	1.589537
H	2.561025	-0.755458	-2.280597
H	2.064280	-0.987965	1.984068
H	3.594681	3.288367	1.514094
H	2.852008	3.506678	-0.069858
H	3.499084	-3.035555	-2.285340
H	3.001614	-3.253523	1.963831
H	-0.397786	-0.802951	-1.271134
H	-1.808003	1.292573	2.211274
H	3.718945	-4.287993	-0.163982
H	-2.630053	-1.655519	-1.665697
H	-4.066327	0.425577	1.816746
H	0.599367	3.724296	0.986460
H	1.302144	3.396712	2.581768
H	1.732731	4.861747	1.702391

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	1.922144
P2	O4	1.593301
P2	C8	1.794260
P2	O3	1.645921
O3	C9	1.353465
O4	C12	1.443280
O5	N7	1.209495
O6	N7	1.209410
N7	C18	1.447458
C8	C11	1.395633
C8	C10	1.390546
C9	C16	1.393075
C9	C15	1.391858
C10	C13	1.387242
C10	H22	1.082682
C11	H23	1.082830
C11	C14	1.384857
C12	C21	1.509335
C12	H24	1.088678
C12	H25	1.092140
C13	C17	1.387150
C13	H26	1.081947
C14	C17	1.389733
C14	H27	1.082015
C15	C19	1.382539
C15	H28	1.080847
C16	C20	1.378240
C16	H29	1.081952
C17	H30	1.082312
C18	C20	1.389206
C18	C19	1.386251
C19	H31	1.080432
C20	H32	1.080235
C21	H35	1.090909
C21	H34	1.090377
C21	H33	1.090450

Solvation input


CPCM Dielectric	-0.02406230Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.21954987	Eh
Nuclear Repulsion	1957.82857561	Eh
Electronic Energy	-3595.04812548	Eh
One Electron Energy	-6137.16846882	Eh
Two Electron Energy	2542.12034333	Eh
Potential Energy	-3269.31506585	Eh
Kinetic Energy	1632.09551598	Eh
Virial Ratio	2.00313954
Dispersion correction	-0.017209669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.33841	-10.49806	2.84035
y	4.54894	-4.53468	0.01426
z	6.87508	-5.42292	1.45216
μ [Debye]			8.10851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21954987	Eh
Final Single Point Energy	-1637.23675954
CPCM Dielectric	-0.0240623	Eh
Nuclear Repulsion	1957.82857561	Eh
Dispersion correction	-0.017209669	Eh

Report data

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