pyrazophos_CONF273_gas

Title:	pyrazophos_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397749
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_CONF273_gas
S	4.768138	1.341215	-0.889054
P	3.398914	0.164660	-0.279971
O	1.959387	0.496093	-0.948555
O	3.114338	0.128719	1.291740
O	3.539655	-1.386492	-0.614179
O	-5.119162	1.139684	-0.389562
O	-5.857437	-0.753410	0.530256
N	-1.298923	0.038847	-0.329156
N	-1.800339	-2.049427	0.676357
N	-0.279621	0.775256	-0.775761
C	-0.903613	-1.188014	0.184110
C	-3.522426	-0.469449	0.148387
C	-2.585077	0.396024	-0.350935
C	-3.066889	-1.732622	0.672461
C	0.768239	0.008950	-0.554613
C	0.466095	-1.225692	0.041514
C	-3.994672	-2.759021	1.241754
C	-4.949470	-0.075704	0.129819
C	3.256167	1.298258	2.109630
C	4.819237	-2.013945	-0.774083
C	-6.456235	1.642946	-0.467985
C	2.190147	2.337141	1.842033
C	5.580487	-2.131206	0.526409
C	-6.397905	3.009082	-1.108662
H	-2.803725	1.366297	-0.771144
H	1.126838	-2.026399	0.318427
H	-3.404192	-3.611474	1.566455
H	-4.557691	-2.370201	2.088894
H	-4.728576	-3.090474	0.508770
H	4.252785	1.721067	1.962215
H	3.191718	0.929114	3.132267
H	5.400816	-1.460252	-1.514259
H	4.595049	-2.996860	-1.185693
H	-7.074711	0.960201	-1.054541
H	-6.889177	1.695873	0.533350
H	1.189035	1.917431	1.934220
H	2.291270	2.777747	0.850518
H	2.285042	3.144012	2.569219
H	4.990143	-2.631984	1.292465
H	5.883448	-1.154161	0.901468
H	6.486567	-2.714832	0.362046
H	-7.404519	3.421277	-1.174487
H	-5.792304	3.702066	-0.525229
H	-5.991506	2.962608	-2.118640

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	1.905266
P2	O4	1.597670
P2	O3	1.621447
P2	O5	1.592977
O3	C15	1.345857
O4	C19	1.434183
O5	C20	1.434084
O6	C21	1.430799
O6	C18	1.332561
O7	C18	1.201682
N8	C13	1.335006
N8	C11	1.387408
N8	N10	1.334440
N9	C14	1.305576
N9	C11	1.337332
N10	C15	1.316868
C11	C16	1.377626
C12	C13	1.370033
C12	C18	1.480485
C12	C14	1.441448
C13	H25	1.079728
C14	C17	1.496119
C15	C16	1.403923
C16	H26	1.074427
C17	H27	1.086634
C17	H28	1.088953
C17	H29	1.088918
C19	H30	1.092587
C19	H31	1.089131
C19	C22	1.512377
C20	H33	1.088947
C20	H32	1.092095
C20	C23	1.511467
C21	H35	1.092205
C21	C24	1.510032
C21	H34	1.092109
C22	H36	1.089440
C22	H37	1.089707
C22	H38	1.090342
C23	H40	1.089528
C23	H39	1.089094
C23	H41	1.090236
C24	H44	1.089668
C24	H42	1.089729
C24	H43	1.089667

Total SCF energy

	Value	Units
Total Energy	-1825.68859626	Eh
Nuclear Repulsion	2463.52053158	Eh
Electronic Energy	-4289.20912784	Eh
One Electron Energy	-7402.85775138	Eh
Two Electron Energy	3113.64862354	Eh
Potential Energy	-3645.44655330	Eh
Kinetic Energy	1819.75795704	Eh
Virial Ratio	2.00325903
Dispersion correction	-0.020403052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.18962	8.51858	-0.67104
y	2.54678	-2.44929	0.09750
z	8.95543	-8.27811	0.67731
μ [Debye]			2.43609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68859626	Eh
Final Single Point Energy	-1825.70899931
Nuclear Repulsion	2463.52053158	Eh
Dispersion correction	-0.020403052	Eh

Report data

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