isocarbophos_CONF50_gas

Title:	isocarbophos_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389694
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_CONF50_gas
S	-3.832990	0.331567	0.594185
P	-2.208382	-0.662559	0.358724
O	2.969704	-0.220157	-0.313707
O	-1.010769	0.058938	-0.492673
O	-2.327584	-1.983950	-0.540906
O	1.219887	-1.354500	0.480627
N	-1.477361	-1.108538	1.749862
C	3.786900	-1.406694	-0.352031
C	1.059214	1.013430	0.171819
C	-0.310170	1.145419	-0.070484
C	1.723714	-0.316661	0.130567
C	3.485401	-2.208609	-1.604564
C	5.223653	-0.929203	-0.299071
C	1.797902	2.156017	0.476799
C	-0.925787	2.386354	0.012206
C	1.184471	3.390886	0.582700
C	-0.178452	3.501633	0.349993
C	-2.955438	-1.938923	-1.813880
H	3.568602	-2.013803	0.530242
H	2.456365	-2.563310	-1.619554
H	3.663673	-1.613675	-2.501326
H	4.136440	-3.082234	-1.647880
H	5.469132	-0.309121	-1.162023
H	5.897460	-1.785697	-0.299763
H	5.419947	-0.352744	0.604866
H	2.861899	2.072341	0.648589
H	-1.984095	2.467342	-0.194467
H	1.768898	4.264554	0.836228
H	-0.665652	4.464990	0.420935
H	-0.571501	-1.554000	1.729007
H	-2.033798	-1.216997	2.578429
H	-2.320445	-1.442946	-2.550058
H	-3.915806	-1.422262	-1.764053
H	-3.118681	-2.968178	-2.125134

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	1.919135
P2	O4	1.636982
P2	O5	1.603003
P2	N7	1.633571
O3	C11	1.326342
O3	C8	1.441231
O4	C10	1.359972
O5	C18	1.420102
O6	C11	1.205609
N7	H30	1.009680
N7	H31	1.003947
C8	C13	1.514946
C8	H19	1.092996
C8	C12	1.517501
C9	C10	1.396905
C9	C14	1.394338
C9	C11	1.487415
C10	C15	1.387711
C12	H21	1.090830
C12	H20	1.088555
C12	H22	1.090389
C13	H23	1.090618
C13	H25	1.089926
C13	H24	1.089770
C14	C16	1.382901
C14	H26	1.081019
C15	H27	1.081336
C15	C17	1.384362
C16	H28	1.081262
C16	C17	1.387075
C17	H29	1.081875
C18	H32	1.091406
C18	H33	1.091663
C18	H34	1.087609

Total SCF energy

	Value	Units
Total Energy	-1524.22379922	Eh
Nuclear Repulsion	1692.54904469	Eh
Electronic Energy	-3216.77284391	Eh
One Electron Energy	-5458.44070621	Eh
Two Electron Energy	2241.66786230	Eh
Potential Energy	-3043.68422894	Eh
Kinetic Energy	1519.46042972	Eh
Virial Ratio	2.00313491
Dispersion correction	-0.015852036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.96970	-20.21370	1.75600
y	-5.75624	5.61078	-0.14546
z	-6.70937	6.53618	-0.17320
μ [Debye]			4.50026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22379922	Eh
Final Single Point Energy	-1524.23965125
Nuclear Repulsion	1692.54904469	Eh
Dispersion correction	-0.015852036	Eh

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