bitertanol_RS_CONF4_gas

Title:	bitertanol_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438666
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF4_gas
O	3.951788	0.180436	1.426278
O	1.344076	0.307630	0.700896
N	2.277382	-1.652501	-0.161949
N	2.159270	-2.376865	-1.281752
N	2.435371	-3.716148	0.492602
C	3.842304	1.852976	-0.384839
C	3.628065	0.390323	0.078574
C	2.246499	-0.205495	-0.229674
C	3.015107	2.872909	0.402263
C	5.329286	2.173460	-0.193416
C	3.508064	1.978489	-1.873511
C	0.003377	0.247581	0.465641
C	2.445825	-2.469785	0.889932
C	-0.584434	-0.440017	-0.588025
C	-0.794269	0.944475	1.366831
C	2.262031	-3.605706	-0.840416
C	-2.781867	0.280614	0.157282
C	-1.964723	-0.411770	-0.729273
C	-2.166096	0.956616	1.211198
C	-4.247264	0.297990	-0.006527
C	-5.090601	0.155535	1.094735
C	-4.823558	0.457770	-1.266121
C	-6.467603	0.174474	0.942069
C	-6.200466	0.474287	-1.420433
C	-7.028399	0.333813	-0.316502
H	4.337392	-0.217813	-0.494199
H	1.954476	0.019596	-1.258699
H	3.275621	3.881189	0.076024
H	1.942334	2.755042	0.257119
H	3.219346	2.837249	1.474634
H	5.636066	2.075414	0.847169
H	5.540457	3.196350	-0.509614
H	5.959957	1.509650	-0.788764
H	3.850656	2.941055	-2.255597
H	2.435927	1.927129	-2.070915
H	3.997050	1.202369	-2.467143
H	3.337456	0.683392	1.969306
H	2.567690	-2.123266	1.902291
H	-0.004432	-1.024214	-1.289485
H	-0.330302	1.485975	2.181119
H	2.204831	-4.454444	-1.503707
H	-2.411086	-0.974732	-1.539216
H	-2.768733	1.525570	1.907818
H	-4.663970	0.001977	2.078201
H	-4.186578	0.594931	-2.131193
H	-7.104705	0.054262	1.808477
H	-6.627932	0.606571	-2.405727
H	-8.103546	0.347852	-0.436299

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	C7	1.401840
O1	H37	0.961898
O2	C12	1.362507
O2	C8	1.394140
N3	N4	1.338885
N3	C8	1.448919
N3	C13	1.342676
N4	C16	1.309728
N5	C13	1.308205
N5	C16	1.348770
C6	C10	1.533124
C6	C9	1.531028
C6	C11	1.530887
C6	C7	1.549195
C7	H26	1.095921
C7	C8	1.535819
C8	H27	1.093085
C9	H28	1.091296
C9	H30	1.092229
C9	H29	1.088945
C10	H31	1.089286
C10	H32	1.091274
C10	H33	1.092167
C11	H36	1.092643
C11	H34	1.090822
C11	H35	1.091368
C12	C14	1.388713
C12	C15	1.390699
C13	H38	1.076939
C14	H39	1.081543
C14	C18	1.387785
C15	H40	1.082383
C15	C19	1.380680
C16	H41	1.078695
C17	C18	1.390360
C17	C20	1.474627
C17	C19	1.395311
C18	H42	1.082670
C19	H43	1.082663
C20	C21	1.394378
C20	C22	1.394353
C21	H44	1.082959
C21	C23	1.385569
C22	C24	1.385626
C22	H45	1.083008
C23	H46	1.082133
C23	C25	1.387041
C24	C25	1.387036
C24	H47	1.082142
C25	H48	1.081892

Total SCF energy

	Value	Units
Total Energy	-1090.75909630	Eh
Nuclear Repulsion	2137.49061753	Eh
Electronic Energy	-3228.24971384	Eh
One Electron Energy	-5726.92104496	Eh
Two Electron Energy	2498.67133112	Eh
Potential Energy	-2176.78395288	Eh
Kinetic Energy	1086.02485658	Eh
Virial Ratio	2.00435924
Dispersion correction	-0.024255380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01304	-13.33414	-0.32110
y	17.91346	-16.48293	1.43053
z	-4.40714	4.25457	-0.15257
μ [Debye]			3.74672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7590963	Eh
Final Single Point Energy	-1090.78335168
Nuclear Repulsion	2137.49061753	Eh
Dispersion correction	-0.024255380	Eh

Report data

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