isocarbophos_CONF67_gas

Title:	isocarbophos_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389685
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_CONF67_gas
S	-3.856326	-0.337728	-0.194561
P	-2.063184	-0.832711	0.266762
O	2.541836	-0.332676	-0.323884
O	-1.242419	0.208639	1.223330
O	-1.067607	-1.004260	-0.993913
O	1.170973	-1.096449	1.267137
N	-1.902653	-2.178919	1.183261
C	3.361484	-1.513243	-0.262198
C	0.806945	1.072332	0.323300
C	-0.528512	1.240831	0.702339
C	1.495748	-0.236560	0.491614
C	3.988729	-1.668559	-1.632829
C	4.393919	-1.369637	0.840400
C	1.486496	2.169919	-0.205279
C	-1.161520	2.465469	0.546987
C	0.863909	3.397431	-0.345331
C	-0.462716	3.543805	0.032130
C	-1.221372	-0.280279	-2.206269
H	2.722867	-2.374331	-0.052536
H	4.601517	-2.569552	-1.658385
H	3.229197	-1.759940	-2.408935
H	4.630456	-0.821267	-1.878149
H	5.024875	-2.258391	0.875062
H	3.926031	-1.260335	1.817696
H	5.040020	-0.508569	0.663423
H	2.518804	2.062007	-0.505673
H	-2.199456	2.557362	0.837342
H	1.413788	4.237266	-0.747418
H	-0.959006	4.498617	-0.079077
H	-2.572805	-2.918188	1.069128
H	-0.990011	-2.444165	1.522233
H	-0.830618	0.734871	-2.114000
H	-2.268079	-0.231564	-2.508163
H	-0.649140	-0.810702	-2.964628

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	1.916556
P2	N7	1.636465
P2	O5	1.615520
P2	O4	1.634958
O3	C11	1.329878
O3	C8	1.438529
O4	C10	1.358865
O5	C18	1.420422
O6	C11	1.202632
N7	H31	1.009046
N7	H30	1.004315
C8	H19	1.092365
C8	C12	1.515318
C8	C13	1.517322
C9	C10	1.398395
C9	C11	1.488616
C9	C14	1.394949
C10	C15	1.387289
C12	H20	1.089931
C12	H21	1.089761
C12	H22	1.090825
C13	H23	1.090500
C13	H24	1.089024
C13	H25	1.090965
C14	C16	1.383479
C14	H26	1.080528
C15	H27	1.081694
C15	C17	1.384274
C16	H28	1.081371
C16	C17	1.387024
C17	H29	1.081821
C18	H33	1.090463
C18	H34	1.088075
C18	H32	1.091665

Total SCF energy

	Value	Units
Total Energy	-1524.21922399	Eh
Nuclear Repulsion	1734.87056916	Eh
Electronic Energy	-3259.08979315	Eh
One Electron Energy	-5542.90721322	Eh
Two Electron Energy	2283.81742008	Eh
Potential Energy	-3043.68127978	Eh
Kinetic Energy	1519.46205579	Eh
Virial Ratio	2.00313082
Dispersion correction	-0.017693378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.81605	-22.04804	1.76801
y	-2.88582	2.84738	-0.03845
z	-8.25712	7.46164	-0.79547
μ [Debye]			4.92880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.21922399	Eh
Final Single Point Energy	-1524.23691737
Nuclear Repulsion	1734.87056916	Eh
Dispersion correction	-0.017693378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License