EPN_CONF2_water

Title:	EPN_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384319
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_CONF2_water
S	1.285793	1.789349	-1.843090
P	1.596972	0.938751	-0.146310
O	0.265100	0.824204	0.813561
O	2.557964	1.683141	0.884192
O	-5.690506	-0.876316	0.603987
O	-5.003812	-1.855030	-1.162322
N	-4.818132	-1.165062	-0.184699
C	2.265648	-0.724148	-0.157498
C	-0.949597	0.314602	0.499823
C	2.671538	-1.303898	-1.354745
C	2.382985	-1.428608	1.041929
C	2.675506	3.121586	0.949131
C	3.195720	-2.588484	-1.354715
C	2.907622	-2.710371	1.032956
C	-1.185176	-0.515178	-0.592541
C	-1.986443	0.654994	1.365607
C	3.313579	-3.289770	-0.163458
C	-3.485737	-0.655645	0.052736
C	-2.460244	-1.000867	-0.814191
C	-3.257147	0.168931	1.147439
C	1.471913	3.783534	1.574396
H	2.574793	-0.757830	-2.284360
H	2.064613	-0.990411	1.979431
H	3.568940	3.294788	1.546309
H	2.861175	3.510498	-0.054011
H	3.509806	-3.040230	-2.286011
H	2.998091	-3.258647	1.961009
H	-0.397911	-0.802704	-1.275025
H	-1.789856	1.301479	2.210267
H	3.719679	-4.292671	-0.164874
H	-2.633956	-1.648187	-1.661325
H	-4.052305	0.441838	1.825623
H	0.583885	3.705153	0.946259
H	1.246463	3.367479	2.556600
H	1.688665	4.844633	1.703839

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	1.923385
P2	O4	1.593599
P2	C8	1.792341
P2	O3	1.645708
O3	C9	1.354110
O4	C12	1.444700
O5	N7	1.210965
O6	N7	1.210900
N7	C18	1.446084
C8	C11	1.395943
C8	C10	1.390776
C9	C16	1.393018
C9	C15	1.391866
C10	C13	1.387418
C10	H22	1.082467
C11	H23	1.082722
C11	C14	1.385006
C12	C21	1.509227
C12	H24	1.088506
C12	H25	1.091796
C13	C17	1.387367
C13	H26	1.081682
C14	C17	1.389932
C14	H27	1.081699
C15	C19	1.382324
C15	H28	1.080852
C16	C20	1.377876
C16	H29	1.081684
C17	H30	1.082003
C18	C20	1.389444
C18	C19	1.386498
C19	H31	1.080201
C20	H32	1.080133
C21	H35	1.090719
C21	H34	1.090254
C21	H33	1.090547

Solvation input


CPCM Dielectric	-0.02825751Eh
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	-1637.20926612	Eh
Nuclear Repulsion	1958.27257636	Eh
Electronic Energy	-3595.48184248	Eh
One Electron Energy	-6138.06596491	Eh
Two Electron Energy	2542.58412243	Eh
Potential Energy	-3269.30038055	Eh
Kinetic Energy	1632.09111443	Eh
Virial Ratio	2.00313595
Dispersion correction	-0.017257079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.19214	-10.26687	2.92528
y	4.49567	-4.48969	0.00598
z	6.85272	-5.34183	1.51088
μ [Debye]			8.36867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20926612	Eh
Final Single Point Energy	-1637.2265232
CPCM Dielectric	-0.02825751	Eh
Nuclear Repulsion	1958.27257636	Eh
Dispersion correction	-0.017257079	Eh

Report data

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