isocarbophos_CONF32_gas

Title:	isocarbophos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389705
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_CONF32_gas
S	-3.846302	-0.131861	-0.147460
P	-2.069039	-0.698515	0.285494
O	2.612009	-0.235017	-0.335944
O	-1.166370	0.312815	1.183053
O	-1.062298	-0.881025	-0.952783
O	1.208569	-1.015381	1.217915
N	-1.996601	-2.110522	1.135962
C	3.381103	-1.449652	-0.325040
C	0.890105	1.181786	0.321093
C	-0.452280	1.351701	0.667915
C	1.557523	-0.140279	0.469957
C	4.045690	-1.542303	-1.683986
C	4.383106	-1.427928	0.814115
C	1.591347	2.286217	-0.161247
C	-1.078513	2.578658	0.516517
C	0.978394	3.519622	-0.292250
C	-0.359844	3.662854	0.042191
C	-1.488615	-1.570260	-2.117446
H	2.700702	-2.294567	-0.193329
H	3.309042	-1.547913	-2.486978
H	4.729662	-0.709595	-1.852860
H	4.620443	-2.465820	-1.752065
H	4.980195	-2.340247	0.799330
H	3.889418	-1.373004	1.782984
H	5.065305	-0.581654	0.720692
H	2.631321	2.178570	-0.434228
H	-2.124543	2.670122	0.776401
H	1.543423	4.365781	-0.658450
H	-0.849516	4.621192	-0.068363
H	-2.813256	-2.359094	1.668704
H	-1.119732	-2.341157	1.582702
H	-1.688151	-2.621649	-1.902705
H	-0.677909	-1.501550	-2.838946
H	-2.387202	-1.115904	-2.537104

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	1.914996
P2	O4	1.625796
P2	O5	1.606290
P2	N7	1.649941
O3	C11	1.330561
O3	C8	1.437694
O4	C10	1.361828
O5	C18	1.418884
O6	C11	1.202919
N7	H31	1.010776
N7	H30	1.006244
C8	H19	1.092783
C8	C12	1.515584
C8	C13	1.517286
C9	C10	1.396837
C9	C14	1.394331
C9	C11	1.488443
C10	C15	1.385826
C12	H22	1.089890
C12	H20	1.089715
C12	H21	1.090751
C13	H23	1.090440
C13	H24	1.088784
C13	H25	1.091010
C14	C16	1.383532
C14	H26	1.080580
C15	H27	1.081704
C15	C17	1.384540
C16	H28	1.081363
C16	C17	1.386812
C17	H29	1.081856
C18	H33	1.087441
C18	H34	1.090876
C18	H32	1.091488

Total SCF energy

	Value	Units
Total Energy	-1524.22104201	Eh
Nuclear Repulsion	1719.82647340	Eh
Electronic Energy	-3244.04751541	Eh
One Electron Energy	-5513.01369020	Eh
Two Electron Energy	2268.96617479	Eh
Potential Energy	-3043.68879632	Eh
Kinetic Energy	1519.46775431	Eh
Virial Ratio	2.00312826
Dispersion correction	-0.016549863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.74600	-21.23286	1.51314
y	-6.83338	6.45922	-0.37416
z	-7.62365	7.16447	-0.45918
μ [Debye]			4.13027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22104201	Eh
Final Single Point Energy	-1524.23759187
Nuclear Repulsion	1719.8264734	Eh
Dispersion correction	-0.016549863	Eh

Report data

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