isocarbophos_CONF70_octanol

Title:	isocarbophos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389654
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF70_octanol
S	-1.788438	-0.259948	-2.290465
P	-2.320431	-0.461769	-0.456046
O	2.842347	-0.211954	0.468319
O	-1.231269	0.063667	0.646710
O	-2.506321	-1.960373	0.075468
O	1.076237	-1.117222	1.493835
N	-3.700550	0.328651	-0.032178
C	3.680643	-1.359700	0.740381
C	0.921368	1.088234	0.585650
C	-0.470933	1.184862	0.484816
C	1.593198	-0.200624	0.902033
C	3.467099	-2.410308	-0.330484
C	5.102604	-0.844190	0.777772
C	1.681767	2.248604	0.422607
C	-1.074164	2.409831	0.232866
C	1.082561	3.469548	0.174281
C	-0.299100	3.546661	0.080826
C	-1.594582	-2.999228	-0.286276
H	3.417485	-1.765438	1.719674
H	4.116310	-3.265205	-0.138710
H	2.440605	-2.776541	-0.348490
H	3.711669	-2.018639	-1.319420
H	5.780732	-1.664831	1.012417
H	5.231255	-0.080844	1.546190
H	5.405685	-0.424151	-0.182866
H	2.758778	2.198454	0.501569
H	-2.151997	2.474279	0.165132
H	1.691470	4.355757	0.057782
H	-0.782069	4.495718	-0.111711
H	-4.027522	0.249635	0.923260
H	-4.452567	0.318702	-0.706779
H	-1.967137	-3.914113	0.168411
H	-0.590099	-2.801871	0.087937
H	-1.557056	-3.127679	-1.368500

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	1.920636
P2	O5	1.600899
P2	O4	1.636590
P2	N7	1.645951
O3	C11	1.322350
O3	C8	1.447093
O4	C10	1.364331
O5	C18	1.428757
O6	C11	1.207324
N7	H30	1.012924
N7	H31	1.010304
C8	C13	1.512984
C8	H19	1.092195
C8	C12	1.515299
C9	C10	1.399288
C9	C11	1.487484
C9	C14	1.396871
C10	C15	1.388494
C12	H22	1.091427
C12	H21	1.090019
C12	H20	1.090459
C13	H25	1.091383
C13	H23	1.090123
C13	H24	1.090740
C14	C16	1.382540
C14	H26	1.081066
C15	H27	1.081880
C15	C17	1.384277
C16	H28	1.081531
C16	C17	1.386963
C17	H29	1.082145
C18	H34	1.090466
C18	H32	1.087452
C18	H33	1.089941

Solvation input


CPCM Dielectric	-0.02972113Eh
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	-1524.24047230	Eh
Nuclear Repulsion	1698.27807113	Eh
Electronic Energy	-3222.51854344	Eh
One Electron Energy	-5471.15349805	Eh
Two Electron Energy	2248.63495461	Eh
Potential Energy	-3043.64243226	Eh
Kinetic Energy	1519.40195996	Eh
Virial Ratio	2.00318448
Dispersion correction	-0.016305056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.45422	-19.37202	0.08220
y	-6.70863	7.09014	0.38152
z	2.27702	-1.56393	0.71309
μ [Debye]			2.06623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.2404723	Eh
Final Single Point Energy	-1524.25677736
CPCM Dielectric	-0.02972113	Eh
Nuclear Repulsion	1698.27807113	Eh
Dispersion correction	-0.016305056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License