EPN_CONF52_water

Title:	EPN_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384303
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_CONF52_water
S	1.315266	1.237179	-2.012664
P	1.457473	0.251291	-0.363903
O	0.325818	-0.917682	-0.159224
O	1.320619	1.114369	0.978828
O	-5.740923	0.361173	-0.687970
O	-5.543474	0.387419	1.434917
N	-5.083908	0.259415	0.322801
C	2.933971	-0.732316	-0.111164
C	-1.004123	-0.609762	-0.047492
C	2.964758	-1.736132	0.857655
C	4.073362	-0.449146	-0.858618
C	1.031758	2.528590	1.004857
C	4.130405	-2.456696	1.061681
C	5.238952	-1.168744	-0.641751
C	-1.772095	-0.451009	-1.192987
C	-1.561822	-0.488566	1.217429
C	5.266804	-2.173807	0.314492
C	-3.669854	-0.038186	0.194652
C	-3.118817	-0.164576	-1.072597
C	-2.907530	-0.201711	1.342494
C	-0.447282	2.815614	0.958215
H	2.090740	-1.966345	1.452364
H	4.051816	0.327905	-1.611934
H	1.469359	2.885710	1.935627
H	1.549815	3.020611	0.180437
H	4.151033	-3.241643	1.805783
H	6.123121	-0.945204	-1.223227
H	-1.326818	-0.564440	-2.171238
H	-0.950914	-0.621991	2.099551
H	6.174411	-2.739711	0.477688
H	-3.717635	-0.046144	-1.963508
H	-3.341223	-0.105059	2.326871
H	-0.594242	3.894913	1.016260
H	-0.899450	2.468668	0.028461
H	-0.975118	2.361808	1.796345

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	1.926295
P2	O3	1.639828
P2	C8	1.792040
P2	O4	1.602048
O3	C9	1.369687
O4	C12	1.443655
O5	N7	1.209827
O6	N7	1.210119
N7	C18	1.450702
C8	C11	1.391792
C8	C10	1.395423
C9	C16	1.387711
C9	C15	1.388216
C10	C13	1.385486
C10	H22	1.081935
C11	H23	1.082477
C11	C14	1.386886
C12	H25	1.090934
C12	H24	1.088743
C12	C21	1.507354
C13	H26	1.081783
C13	C17	1.389144
C14	H27	1.081591
C14	C17	1.387562
C15	H28	1.080793
C15	C19	1.382099
C16	C20	1.381614
C16	H29	1.081272
C17	H30	1.081957
C18	C19	1.387637
C18	C20	1.387595
C19	H31	1.079968
C20	H32	1.080014
C21	H35	1.089501
C21	H33	1.090804
C21	H34	1.090537

Solvation input


CPCM Dielectric	-0.02743581Eh
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	-1637.20795881	Eh
Nuclear Repulsion	1964.96999585	Eh
Electronic Energy	-3602.17795466	Eh
One Electron Energy	-6151.50554297	Eh
Two Electron Energy	2549.32758831	Eh
Potential Energy	-3269.30698161	Eh
Kinetic Energy	1632.09902280	Eh
Virial Ratio	2.00313029
Dispersion correction	-0.018231497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.06680	-8.30562	2.76118
y	3.92613	-4.45100	-0.52487
z	6.31658	-4.98575	1.33083
μ [Debye]			7.90442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20795881	Eh
Final Single Point Energy	-1637.2261903
CPCM Dielectric	-0.02743581	Eh
Nuclear Repulsion	1964.96999585	Eh
Dispersion correction	-0.018231497	Eh

Report data

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