isocarbophos_CONF47_gas

Title:	isocarbophos_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389697
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_CONF47_gas
S	-3.832157	0.333425	0.589521
P	-2.209045	-0.661039	0.345255
O	2.975426	-0.218017	-0.309815
O	-1.010470	0.065905	-0.499988
O	-2.331226	-1.974912	-0.564707
O	1.216958	-1.361571	0.451746
N	-1.477879	-1.119136	1.732768
C	3.793226	-1.403859	-0.353515
C	1.061362	1.010689	0.174866
C	-0.307890	1.146805	-0.066723
C	1.724892	-0.319433	0.120990
C	3.510345	-2.187329	-1.621953
C	5.229137	-0.927581	-0.272349
C	1.800868	2.149466	0.492453
C	-0.922173	2.387468	0.029158
C	1.188720	3.383750	0.611174
C	-0.174020	3.498305	0.379425
C	-2.967451	-1.921127	-1.833162
H	3.561898	-2.023933	0.516301
H	4.160866	-3.061200	-1.667829
H	2.481163	-2.540184	-1.657807
H	3.703123	-1.579845	-2.507228
H	5.902997	-1.784011	-0.277446
H	5.412409	-0.366045	0.643635
H	5.486890	-0.293452	-1.121404
H	2.864631	2.062928	0.664098
H	-1.980339	2.471757	-0.176869
H	1.773961	4.253977	0.874475
H	-0.660359	4.461296	0.460580
H	-0.575340	-1.570964	1.706662
H	-2.036119	-1.238447	2.558716
H	-3.929079	-1.408014	-1.772548
H	-3.129304	-2.948256	-2.152067
H	-2.338928	-1.416710	-2.569164

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	1.919145
P2	O4	1.636907
P2	O5	1.602879
P2	N7	1.633906
O3	C11	1.326542
O3	C8	1.441155
O4	C10	1.360030
O5	C18	1.420089
O6	C11	1.205590
N7	H30	1.009657
N7	H31	1.004020
C8	C13	1.515015
C8	H19	1.092970
C8	C12	1.517492
C9	C10	1.397048
C9	C14	1.394469
C9	C11	1.487414
C10	C15	1.387725
C12	H22	1.090831
C12	H21	1.088581
C12	H20	1.090382
C13	H25	1.090619
C13	H24	1.089926
C13	H23	1.089764
C14	C16	1.382851
C14	H26	1.080991
C15	H27	1.081327
C15	C17	1.384333
C16	H28	1.081263
C16	C17	1.387044
C17	H29	1.081880
C18	H34	1.091410
C18	H32	1.091644
C18	H33	1.087608

Total SCF energy

	Value	Units
Total Energy	-1524.22377843	Eh
Nuclear Repulsion	1692.24244421	Eh
Electronic Energy	-3216.46622264	Eh
One Electron Energy	-5457.83251397	Eh
Two Electron Energy	2241.36629133	Eh
Potential Energy	-3043.68358176	Eh
Kinetic Energy	1519.45980333	Eh
Virial Ratio	2.00313531
Dispersion correction	-0.015840283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.00263	-20.25286	1.74977
y	-5.71164	5.56133	-0.15031
z	-6.62578	6.46169	-0.16409
μ [Debye]			4.48338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22377843	Eh
Final Single Point Energy	-1524.23961871
Nuclear Repulsion	1692.24244421	Eh
Dispersion correction	-0.015840283	Eh

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