picarbutrazox_Z_CONF67_water

Title:	picarbutrazox_Z_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400763
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF67_water
O	-4.748188	-0.160626	0.060435
O	1.917960	-0.914649	1.794661
O	-4.174405	-1.607111	-1.583535
N	-2.775467	-1.094275	0.149334
N	-0.739359	-1.771022	0.849802
N	1.464882	2.101944	1.510567
N	2.666674	-0.745253	0.680105
N	3.417748	2.048353	2.388575
N	1.487991	2.989649	2.490001
N	2.654840	2.950173	3.002337
C	-6.090980	0.157701	-0.417724
C	-6.614558	1.093360	0.662187
C	-6.024329	0.885724	-1.751920
C	-6.960615	-1.090055	-0.486222
C	-3.937615	-1.004986	-0.558412
C	-1.657775	-1.878988	-0.099947
C	0.392516	-2.459145	0.745072
C	3.044864	0.459909	0.504808
C	3.857648	0.791425	-0.675134
C	1.398456	-2.241401	1.837540
C	-1.486771	-2.699802	-1.217699
C	2.663277	1.518106	1.457297
C	0.657511	-3.301785	-0.319570
C	-0.308999	-3.415427	-1.309476
C	4.407005	2.063778	-0.826126
C	4.080733	-0.164154	-1.672270
C	5.170565	2.372086	-1.943771
C	4.837351	0.149946	-2.785889
C	5.388792	1.419194	-2.925819
C	0.262706	1.832843	0.751577
H	-6.660143	0.596391	1.632441
H	-7.622030	1.420333	0.407996
H	-5.989141	1.981994	0.758107
H	-5.708377	0.242583	-2.570812
H	-7.016650	1.264579	-1.997937
H	-5.349452	1.741031	-1.699538
H	-8.001150	-0.786029	-0.602764
H	-6.889999	-1.670124	0.434966
H	-6.715676	-1.737123	-1.325429
H	-2.708950	-0.546682	0.997014
H	0.930861	-2.323198	2.818407
H	2.210068	-2.969198	1.778199
H	-2.233831	-2.780450	-1.988719
H	1.590929	-3.844241	-0.376245
H	-0.142876	-4.059237	-2.162868
H	4.252361	2.826867	-0.075195
H	3.653106	-1.153242	-1.582310
H	5.593691	3.362734	-2.042629
H	4.995362	-0.597708	-3.551819
H	5.981188	1.661630	-3.798105
H	-0.404733	1.191112	1.320611
H	-0.234173	2.771966	0.529673
H	0.529281	1.345456	-0.181209

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.460499
O1	C15	1.323988
O2	N7	1.353330
O2	C20	1.425480
O3	C15	1.212230
N4	H40	1.011357
N4	C16	1.388219
N4	C15	1.363622
N5	C16	1.325582
N5	C17	1.328767
N6	C30	1.446965
N6	N9	1.322061
N6	C22	1.334112
N7	C18	1.275215
N8	N10	1.331169
N8	C22	1.310598
N9	N10	1.274984
C11	C13	1.521361
C11	C12	1.521775
C11	C14	1.522449
C12	H32	1.089277
C12	H33	1.090879
C12	H31	1.091077
C13	H34	1.088136
C13	H35	1.090301
C13	H36	1.090758
C14	H37	1.090288
C14	H38	1.090896
C14	H39	1.087640
C16	C21	1.397264
C17	C20	1.500938
C17	C23	1.383375
C18	C19	1.470641
C18	C22	1.473983
C19	C25	1.394085
C19	C26	1.398992
C20	H41	1.089695
C20	H42	1.091753
C21	C24	1.381191
C21	H43	1.076603
C23	H44	1.081083
C23	C24	1.388153
C24	H45	1.081835
C25	H46	1.081719
C25	C27	1.388239
C26	C28	1.382489
C26	H47	1.081320
C27	C29	1.385657
C27	H48	1.081754
C28	H49	1.081944
C28	C29	1.390920
C29	H50	1.081939
C30	H53	1.085679
C30	H52	1.085395
C30	H51	1.086781

Solvation input


CPCM Dielectric	-0.04795410Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99742865	Eh
Nuclear Repulsion	2834.47645848	Eh
Electronic Energy	-4219.47388713	Eh
One Electron Energy	-7518.05189419	Eh
Two Electron Energy	3298.57800705	Eh
Potential Energy	-2764.22388965	Eh
Kinetic Energy	1379.22646100	Eh
Virial Ratio	2.00418421
Dispersion correction	-0.026237956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.94812	32.05525	-1.89288
y	-0.85615	-0.24054	-1.09669
z	-13.10798	10.78666	-2.32132
μ [Debye]			8.10760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99742865	Eh
Final Single Point Energy	-1385.02366661
CPCM Dielectric	-0.0479541	Eh
Nuclear Repulsion	2834.47645848	Eh
Dispersion correction	-0.026237956	Eh

Report data

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