EPN_CONF11_water

Title:	EPN_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384325
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_CONF11_water
S	2.830554	1.664572	-1.976351
P	1.701794	0.995012	-0.571017
O	0.152192	1.011462	-1.113509
O	1.696067	1.819341	0.797247
O	-5.379974	-1.535049	0.078034
O	-4.506362	-1.716907	2.014363
N	-4.466772	-1.369337	0.855361
C	1.977230	-0.684232	-0.008059
C	-0.948801	0.435573	-0.556359
C	2.683865	-0.938054	1.165072
C	1.543684	-1.741925	-0.807169
C	1.895109	3.249517	0.842970
C	2.945914	-2.247783	1.538727
C	1.803504	-3.046912	-0.422143
C	-2.002023	0.189066	-1.432679
C	-1.061017	0.111401	0.792237
C	2.505240	-3.300548	0.749388
C	-3.260364	-0.734457	0.370615
C	-3.163850	-0.393138	-0.971963
C	-2.220606	-0.484184	1.252944
C	0.714296	4.015413	0.300783
H	3.031640	-0.128504	1.792172
H	1.001909	-1.559077	-1.727151
H	2.054051	3.469591	1.896675
H	2.809585	3.499459	0.302304
H	3.493912	-2.443226	2.450605
H	1.458040	-3.866074	-1.038122
H	-1.905839	0.451371	-2.477559
H	-0.272919	0.316853	1.501338
H	2.707900	-4.320677	1.047475
H	-3.972313	-0.581048	-1.663012
H	-2.295921	-0.738738	2.299941
H	-0.212703	3.730382	0.798259
H	0.875594	5.078858	0.479534
H	0.593501	3.879878	-0.774111

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	1.922856
P2	O4	1.597403
P2	C8	1.792386
P2	O3	1.641900
O3	C9	1.361708
O4	C12	1.444684
O5	N7	1.210634
O6	N7	1.210644
N7	C18	1.446883
C8	C10	1.392837
C8	C11	1.394723
C9	C16	1.391543
C9	C15	1.392113
C10	H22	1.081468
C10	C13	1.386967
C11	C14	1.385187
C11	H23	1.083199
C12	H24	1.088113
C12	H25	1.091356
C12	C21	1.508271
C13	C17	1.387647
C13	H26	1.081675
C14	C17	1.388974
C14	H27	1.081574
C15	H28	1.081587
C15	C19	1.378790
C16	H29	1.079876
C16	C20	1.382613
C17	H30	1.081938
C18	C19	1.388643
C18	C20	1.386448
C19	H31	1.080033
C20	H32	1.080126
C21	H34	1.090360
C21	H33	1.089978
C21	H35	1.090118

Solvation input


CPCM Dielectric	-0.03113621Eh
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	-1637.20815800	Eh
Nuclear Repulsion	1979.71962628	Eh
Electronic Energy	-3616.92778428	Eh
One Electron Energy	-6180.51587678	Eh
Two Electron Energy	2563.58809250	Eh
Potential Energy	-3269.28822699	Eh
Kinetic Energy	1632.08006899	Eh
Virial Ratio	2.00314206
Dispersion correction	-0.018348193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93825	-5.58218	1.35607
y	5.48644	-5.18219	0.30425
z	5.25744	-4.20449	1.05295
μ [Debye]			4.43192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.208158	Eh
Final Single Point Energy	-1637.2265062
CPCM Dielectric	-0.03113621	Eh
Nuclear Repulsion	1979.71962628	Eh
Dispersion correction	-0.018348193	Eh

Report data

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