isocarbophos_CONF42_gas

Title:	isocarbophos_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389701
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_CONF42_gas
S	-3.678050	0.423800	1.154270
P	-2.287101	-0.628102	0.351076
O	2.873730	-0.115064	-0.705909
O	-1.166485	0.207039	-0.521703
O	-2.727173	-1.639649	-0.805499
O	1.139720	-1.388597	-0.113054
N	-1.447708	-1.570121	1.391550
C	3.690964	-1.261568	-1.009591
C	1.000599	0.994761	0.102456
C	-0.381552	1.186996	0.003166
C	1.643112	-0.301200	-0.245018
C	4.741266	-0.779390	-1.989671
C	4.300474	-1.823641	0.261836
C	1.792405	2.053526	0.550466
C	-0.944461	2.409765	0.346910
C	1.229649	3.259673	0.921456
C	-0.141799	3.435260	0.813687
C	-3.469023	-1.170523	-1.922008
H	3.066669	-2.022777	-1.483701
H	4.287979	-0.371395	-2.892480
H	5.375427	-0.010244	-1.546740
H	5.381295	-1.611025	-2.283258
H	4.908893	-1.073541	0.769527
H	4.947039	-2.667410	0.019386
H	3.539074	-2.182029	0.952706
H	2.862811	1.923356	0.621632
H	-2.011391	2.546027	0.243834
H	1.858637	4.061861	1.281999
H	-0.593546	4.379128	1.088428
H	-1.631344	-1.459581	2.372723
H	-0.525203	-1.891718	1.132546
H	-3.846085	-2.047261	-2.443543
H	-2.838495	-0.596044	-2.603024
H	-4.312254	-0.552396	-1.606218

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	1.919989
P2	N7	1.635410
P2	O5	1.598298
P2	O4	1.647721
O3	C11	1.327211
O3	C8	1.440335
O4	C10	1.360854
O5	C18	1.420216
O6	C11	1.205508
N7	H31	1.010704
N7	H30	1.004312
C8	C12	1.515317
C8	H19	1.092686
C8	C13	1.517878
C9	C10	1.398983
C9	C14	1.395942
C9	C11	1.487641
C10	C15	1.389313
C12	H20	1.089492
C12	H22	1.089701
C12	H21	1.090841
C13	H24	1.090309
C13	H23	1.091134
C13	H25	1.088794
C14	C16	1.381709
C14	H26	1.080638
C15	C17	1.383397
C15	H27	1.080524
C16	H28	1.081260
C16	C17	1.386836
C17	H29	1.081871
C18	H34	1.092173
C18	H33	1.091501
C18	H32	1.087586

Total SCF energy

	Value	Units
Total Energy	-1524.22347185	Eh
Nuclear Repulsion	1688.71710413	Eh
Electronic Energy	-3212.94057598	Eh
One Electron Energy	-5450.64245424	Eh
Two Electron Energy	2237.70187827	Eh
Potential Energy	-3043.67550671	Eh
Kinetic Energy	1519.45203486	Eh
Virial Ratio	2.00314024
Dispersion correction	-0.015866103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.56108	-20.72474	1.83635
y	-3.72265	3.87721	0.15456
z	-6.38194	5.98467	-0.39727
μ [Debye]			4.79173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22347185	Eh
Final Single Point Energy	-1524.23933795
Nuclear Repulsion	1688.71710413	Eh
Dispersion correction	-0.015866103	Eh

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