pyrazophos_CONF224_water

Title:	pyrazophos_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397654
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF224_water
S	3.219190	1.238085	1.592703
P	3.279325	0.017462	0.117881
O	1.942993	-0.024806	-0.815909
O	3.440039	-1.528644	0.437650
O	4.366837	0.252239	-1.010177
O	-5.102769	0.370940	-1.761236
O	-6.045886	-0.164870	0.188233
N	-1.385889	-0.068295	-0.450685
N	-2.103388	-0.908540	1.645182
N	-0.280707	0.200777	-1.154760
C	-1.116226	-0.589796	0.800535
C	-3.671206	-0.208549	-0.024300
C	-2.641258	0.115358	-0.867943
C	-3.346741	-0.729671	1.276176
C	0.688038	-0.163344	-0.342475
C	0.257582	-0.666895	0.891264
C	-4.381083	-1.104387	2.284924
C	-5.060426	-0.005378	-0.493518
C	4.238565	-2.009987	1.542910
C	4.752929	1.574936	-1.456165
C	-6.380697	0.638621	-2.367155
C	5.716517	-1.815082	1.316277
C	6.023206	2.015966	-0.779523
C	-6.892085	2.019847	-2.033935
H	-2.758711	0.519258	-1.862398
H	0.836289	-1.029882	1.722785
H	-3.887048	-1.497161	3.169904
H	-4.982657	-0.245453	2.580238
H	-5.063257	-1.863410	1.904356
H	3.989613	-3.066471	1.617209
H	3.909375	-1.519235	2.460448
H	3.944038	2.285811	-1.282384
H	4.888796	1.484899	-2.532021
H	-6.193598	0.547225	-3.435350
H	-7.096678	-0.134306	-2.086578
H	6.001324	-0.762199	1.321161
H	6.041618	-2.262915	0.377718
H	6.259945	-2.303268	2.125603
H	6.329781	2.975600	-1.196356
H	6.831800	1.305534	-0.946457
H	5.883044	2.144690	0.292742
H	-7.118375	2.136753	-0.975193
H	-6.177353	2.788992	-2.325528
H	-7.812847	2.195388	-2.590759

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	1.915369
P2	O3	1.630808
P2	O5	1.584398
P2	O4	1.586986
O3	C15	1.348423
O4	C19	1.446006
O5	C20	1.448275
O6	C18	1.323071
O6	C21	1.439406
O7	C18	1.208865
N8	C11	1.382112
N8	C13	1.335584
N8	N10	1.337740
N9	C14	1.309231
N9	C11	1.337728
N10	C15	1.315621
C11	C16	1.378958
C12	C18	1.480330
C12	C14	1.438083
C12	C13	1.370198
C13	H25	1.079755
C14	C17	1.492598
C15	C16	1.400346
C16	H26	1.076145
C17	H27	1.086983
C17	H28	1.089435
C17	H29	1.089178
C19	H30	1.087960
C19	H31	1.091366
C19	C22	1.507877
C20	H33	1.088133
C20	H32	1.090801
C20	C23	1.505309
C21	H34	1.088301
C21	C24	1.510079
C21	H35	1.090307
C22	H36	1.090734
C22	H37	1.089559
C22	H38	1.090251
C23	H40	1.089222
C23	H41	1.089021
C23	H39	1.090246
C24	H44	1.090262
C24	H43	1.089703
C24	H42	1.088948

Solvation input


CPCM Dielectric	-0.03493519Eh
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	-1825.70565570	Eh
Nuclear Repulsion	2435.08240356	Eh
Electronic Energy	-4260.78805925	Eh
One Electron Energy	-7346.98314336	Eh
Two Electron Energy	3086.19508410	Eh
Potential Energy	-3645.41958575	Eh
Kinetic Energy	1819.71393005	Eh
Virial Ratio	2.00329267
Dispersion correction	-0.019886077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92894	-0.64735	0.28159
y	3.18685	-3.21793	-0.03108
z	-1.90581	0.66735	-1.23846
μ [Debye]			3.22922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7056557	Eh
Final Single Point Energy	-1825.72554177
CPCM Dielectric	-0.03493519	Eh
Nuclear Repulsion	2435.08240356	Eh
Dispersion correction	-0.019886077	Eh

Report data

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