EPN_CONF15_water

Title:	EPN_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384322
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF15_water
S	0.783943	2.041795	-1.617457
P	1.223739	1.215241	0.062011
O	-0.034489	0.978654	1.085343
O	2.067926	2.082245	1.106795
O	-5.654631	-0.895876	-0.806898
O	-4.821666	-2.772527	-0.233489
N	-4.749187	-1.573318	-0.376481
C	2.027872	-0.387929	-0.031664
C	-1.176374	0.338521	0.686568
C	2.515092	-0.977070	1.137249
C	2.170654	-1.038826	-1.251913
C	3.109692	2.986468	0.691200
C	3.144885	-2.208872	1.073774
C	2.801690	-2.273496	-1.307750
C	-2.224412	1.089437	0.172046
C	-1.285703	-1.036263	0.845271
C	3.290142	-2.856495	-0.147704
C	-3.509329	-0.912576	-0.014607
C	-3.404532	0.461576	-0.177135
C	-2.463253	-1.669485	0.493368
C	4.343074	2.267946	0.203897
H	2.408770	-0.485039	2.095693
H	1.794834	-0.581680	-2.158143
H	2.717826	3.659667	-0.073572
H	3.328995	3.578336	1.578039
H	3.525911	-2.664186	1.978086
H	2.913914	-2.776566	-2.258706
H	-2.125957	2.160378	0.063557
H	-0.464818	-1.608528	1.256098
H	3.786849	-3.816772	-0.193164
H	-4.221746	1.049230	-0.568584
H	-2.549397	-2.738297	0.622667
H	5.123786	3.003491	0.008334
H	4.721384	1.567790	0.948810
H	4.163266	1.725367	-0.725148

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	1.922817
P2	C8	1.795984
P2	O3	1.639000
P2	O4	1.598725
O3	C9	1.368464
O4	C12	1.440699
O5	N7	1.209965
O6	N7	1.209877
N7	C18	1.450786
C8	C10	1.396720
C8	C11	1.390346
C9	C15	1.388161
C9	C16	1.388226
C10	H22	1.082596
C10	C13	1.384920
C11	C14	1.387708
C11	H23	1.082347
C12	H25	1.088524
C12	C21	1.508300
C12	H24	1.091619
C13	C17	1.390152
C13	H26	1.081791
C14	C17	1.387148
C14	H27	1.081661
C15	H28	1.080915
C15	C19	1.381601
C16	C20	1.382545
C16	H29	1.081720
C17	H30	1.082089
C18	C20	1.387525
C18	C19	1.387693
C19	H31	1.080004
C20	H32	1.080045
C21	H33	1.090313
C21	H35	1.090801
C21	H34	1.090061

Solvation input


CPCM Dielectric	-0.02835122Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.20825655	Eh
Nuclear Repulsion	1968.51839195	Eh
Electronic Energy	-3605.72664850	Eh
One Electron Energy	-6158.70868764	Eh
Two Electron Energy	2552.98203913	Eh
Potential Energy	-3269.30789934	Eh
Kinetic Energy	1632.09964279	Eh
Virial Ratio	2.00313009
Dispersion correction	-0.018015310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.34354	-18.88254	3.46100
y	0.82952	-1.03598	-0.20646
z	2.63726	-1.40651	1.23076
μ [Debye]			9.35158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20825655	Eh
Final Single Point Energy	-1637.22627186
CPCM Dielectric	-0.02835122	Eh
Nuclear Repulsion	1968.51839195	Eh
Dispersion correction	-0.018015310	Eh

Report data

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